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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/iga3-ee1c8164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/iga3-ee1c8164/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -112.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -217.854195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.854195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.854195 (E_RNA) where: Base-Base interactions energy: -114.227 where: short stacking energy: -100.810 Base-Backbone interact. energy: -0.078 local terms energy: -103.548815 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -186.346184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.346184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.346184 (E_RNA) where: Base-Base interactions energy: -90.110 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.087 local terms energy: -96.149774 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -207.879680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.879680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.879680 (E_RNA) where: Base-Base interactions energy: -110.730 where: short stacking energy: -82.667 Base-Backbone interact. energy: -0.115 local terms energy: -97.035259 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -161.392614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.392614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.392614 (E_RNA) where: Base-Base interactions energy: -82.651 where: short stacking energy: -76.761 Base-Backbone interact. energy: -0.201 local terms energy: -78.540671 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -17.967 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -149.894392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.894392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.894392 (E_RNA) where: Base-Base interactions energy: -59.092 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.188 local terms energy: -90.614736 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -143.357982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.357982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.357982 (E_RNA) where: Base-Base interactions energy: -62.297 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.492 local terms energy: -80.568923 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -137.069707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.069707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.069707 (E_RNA) where: Base-Base interactions energy: -74.231 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.244 local terms energy: -62.594445 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -123.606583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.606583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.606583 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -48.489 Base-Backbone interact. energy: -0.027 local terms energy: -75.090085 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -144.589585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.589585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.589585 (E_RNA) where: Base-Base interactions energy: -62.312 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.047 local terms energy: -82.230540 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -11.689 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -114.657631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.657631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.657631 (E_RNA) where: Base-Base interactions energy: -49.186 where: short stacking energy: -49.596 Base-Backbone interact. energy: -1.532 local terms energy: -63.939374 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -230.216497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.216497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.216497 (E_RNA) where: Base-Base interactions energy: -127.398 where: short stacking energy: -99.321 Base-Backbone interact. energy: 0.063 local terms energy: -102.881262 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -246.647895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.647895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.647895 (E_RNA) where: Base-Base interactions energy: -142.107 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.001 local terms energy: -104.539681 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -163.313942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.313942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.313942 (E_RNA) where: Base-Base interactions energy: -76.802 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.109 local terms energy: -86.403106 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -14.713 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -169.273077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.273077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.273077 (E_RNA) where: Base-Base interactions energy: -81.297 where: short stacking energy: -75.797 Base-Backbone interact. energy: -0.066 local terms energy: -87.910162 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -18.181 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -158.996134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.996134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.996134 (E_RNA) where: Base-Base interactions energy: -76.780 where: short stacking energy: -76.780 Base-Backbone interact. energy: -0.026 local terms energy: -82.189844 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -15.655 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -145.872433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.872433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.872433 (E_RNA) where: Base-Base interactions energy: -74.049 where: short stacking energy: -61.404 Base-Backbone interact. energy: -0.167 local terms energy: -71.656037 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -10.221 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -131.816238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.816238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.816238 (E_RNA) where: Base-Base interactions energy: -52.117 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.680 local terms energy: -79.019416 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -160.859715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.859715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.859715 (E_RNA) where: Base-Base interactions energy: -83.939 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.498 local terms energy: -76.422981 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -112.877245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.877245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.877245 (E_RNA) where: Base-Base interactions energy: -35.225 where: short stacking energy: -33.934 Base-Backbone interact. energy: -0.462 local terms energy: -77.190838 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -7.214 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -110.320348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.320348 (E_RNA) where: Base-Base interactions energy: -43.101 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.102 local terms energy: -67.117939 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -14.081 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -253.219483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.219483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.219483 (E_RNA) where: Base-Base interactions energy: -156.150 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.029 local terms energy: -97.040158 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -230.460283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.460283 (E_RNA) where: Base-Base interactions energy: -130.497 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.370 local terms energy: -99.593498 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -180.389707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.389707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.389707 (E_RNA) where: Base-Base interactions energy: -90.915 where: short stacking energy: -90.876 Base-Backbone interact. energy: -0.116 local terms energy: -89.358190 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -13.260 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -165.450473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.450473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.450473 (E_RNA) where: Base-Base interactions energy: -81.118 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.138 local terms energy: -84.193973 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -160.469191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.469191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.469191 (E_RNA) where: Base-Base interactions energy: -75.561 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.241 local terms energy: -84.666368 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -11.568 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: 4 Temperature: 1.150000 Total energy: -152.323782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.323782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.323782 (E_RNA) where: Base-Base interactions energy: -80.399 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.438 local terms energy: -71.486517 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -145.281856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.281856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.281856 (E_RNA) where: Base-Base interactions energy: -67.156 where: short stacking energy: -57.625 Base-Backbone interact. energy: 0.269 local terms energy: -78.395704 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -127.238365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.238365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.238365 (E_RNA) where: Base-Base interactions energy: -66.084 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.790 local terms energy: -60.363762 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -114.500522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.500522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.500522 (E_RNA) where: Base-Base interactions energy: -50.363 where: short stacking energy: -50.363 Base-Backbone interact. energy: -0.288 local terms energy: -63.849372 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -7.119 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -115.780346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.780346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.780346 (E_RNA) where: Base-Base interactions energy: -53.997 where: short stacking energy: -36.130 Base-Backbone interact. energy: -0.426 local terms energy: -61.357558 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: 3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -276.157175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.157175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.157175 (E_RNA) where: Base-Base interactions energy: -173.367 where: short stacking energy: -101.518 Base-Backbone interact. energy: -0.596 local terms energy: -102.194268 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -231.474149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.474149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.474149 (E_RNA) where: Base-Base interactions energy: -136.743 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.120 local terms energy: -94.610896 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -182.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.493522 (E_RNA) where: Base-Base interactions energy: -90.396 where: short stacking energy: -88.749 Base-Backbone interact. energy: -1.195 local terms energy: -90.902344 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -15.362 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -166.543017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.543017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.543017 (E_RNA) where: Base-Base interactions energy: -75.067 where: short stacking energy: -65.227 Base-Backbone interact. energy: 2.101 local terms energy: -93.577199 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -13.903 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -193.383546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.383546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.383546 (E_RNA) where: Base-Base interactions energy: -106.679 where: short stacking energy: -83.476 Base-Backbone interact. energy: -0.726 local terms energy: -85.977852 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -163.370149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.370149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.370149 (E_RNA) where: Base-Base interactions energy: -75.456 where: short stacking energy: -68.293 Base-Backbone interact. energy: -0.066 local terms energy: -87.847904 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -131.159094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.159094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.159094 (E_RNA) where: Base-Base interactions energy: -62.232 where: short stacking energy: -60.417 Base-Backbone interact. energy: 0.430 local terms energy: -69.356892 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -116.049865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.049865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.049865 (E_RNA) where: Base-Base interactions energy: -51.062 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.391 local terms energy: -64.596805 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -5.409 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -123.950641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.950641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.950641 (E_RNA) where: Base-Base interactions energy: -53.593 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.410 local terms energy: -69.948037 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -2.909 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: 5 Temperature: 1.350000 Total energy: -106.707123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.707123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.707123 (E_RNA) where: Base-Base interactions energy: -38.478 where: short stacking energy: -37.080 Base-Backbone interact. energy: -0.194 local terms energy: -68.034841 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -1.258 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -279.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983563 (E_RNA) where: Base-Base interactions energy: -175.109 where: short stacking energy: -95.381 Base-Backbone interact. energy: -1.142 local terms energy: -103.732671 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -238.714687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.714687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.714687 (E_RNA) where: Base-Base interactions energy: -130.057 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.427 local terms energy: -108.231098 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -187.245935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.245935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.245935 (E_RNA) where: Base-Base interactions energy: -91.677 where: short stacking energy: -91.677 Base-Backbone interact. energy: -0.094 local terms energy: -95.474678 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -20.911 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: 6 Temperature: 1.050000 Total energy: -218.190874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.190874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.190874 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.146 local terms energy: -88.566187 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -13.097 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: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -166.355992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.355992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.355992 (E_RNA) where: Base-Base interactions energy: -82.365 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.740 local terms energy: -83.250687 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -169.337365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.337365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.337365 (E_RNA) where: Base-Base interactions energy: -86.176 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.619 local terms energy: -82.542414 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -14.143 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -149.031849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.031849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.031849 (E_RNA) where: Base-Base interactions energy: -64.570 where: short stacking energy: -64.570 Base-Backbone interact. energy: -0.188 local terms energy: -84.274245 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -13.278 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.886496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.886496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.886496 (E_RNA) where: Base-Base interactions energy: -59.276 where: short stacking energy: -57.161 Base-Backbone interact. energy: -0.181 local terms energy: -75.428760 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -112.117016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.117016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.117016 (E_RNA) where: Base-Base interactions energy: -42.071 where: short stacking energy: -43.040 Base-Backbone interact. energy: 1.016 local terms energy: -71.061947 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -9.011 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -108.609914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.609914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.609914 (E_RNA) where: Base-Base interactions energy: -50.451 where: short stacking energy: -42.895 Base-Backbone interact. energy: -0.375 local terms energy: -57.783410 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -284.324668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.324668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.324668 (E_RNA) where: Base-Base interactions energy: -173.523 where: short stacking energy: -101.741 Base-Backbone interact. energy: 0.376 local terms energy: -111.177595 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -220.352020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.352020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.352020 (E_RNA) where: Base-Base interactions energy: -124.600 where: short stacking energy: -83.165 Base-Backbone interact. energy: -0.503 local terms energy: -95.249251 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -187.436884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.436884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.436884 (E_RNA) where: Base-Base interactions energy: -100.785 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.028 local terms energy: -86.624041 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -228.439950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.439950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.439950 (E_RNA) where: Base-Base interactions energy: -128.636 where: short stacking energy: -65.530 Base-Backbone interact. energy: -0.248 local terms energy: -99.556337 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -170.205541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.205541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.205541 (E_RNA) where: Base-Base interactions energy: -81.491 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.084 local terms energy: -88.630683 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -11.175 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: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -209.507840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.507840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.507840 (E_RNA) where: Base-Base interactions energy: -121.486 where: short stacking energy: -76.651 Base-Backbone interact. energy: -0.136 local terms energy: -87.886134 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -13.379 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -136.983230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.983230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.983230 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.067 local terms energy: -78.481127 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -134.860854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.860854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.860854 (E_RNA) where: Base-Base interactions energy: -59.296 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.194 local terms energy: -75.370993 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -8.410 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -112.023459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.023459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.023459 (E_RNA) where: Base-Base interactions energy: -47.203 where: short stacking energy: -36.030 Base-Backbone interact. energy: -0.211 local terms energy: -64.609808 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -119.728051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.728051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.728051 (E_RNA) where: Base-Base interactions energy: -48.279 where: short stacking energy: -48.379 Base-Backbone interact. energy: -0.532 local terms energy: -70.916869 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -284.970367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.970367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.970367 (E_RNA) where: Base-Base interactions energy: -177.320 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.738 local terms energy: -106.911802 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -21.463 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -237.180056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.180056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.180056 (E_RNA) where: Base-Base interactions energy: -139.651 where: short stacking energy: -84.826 Base-Backbone interact. energy: -0.172 local terms energy: -97.356846 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -256.545643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.545643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.545643 (E_RNA) where: Base-Base interactions energy: -166.096 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.194 local terms energy: -90.256001 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -22.059 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -191.275980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.275980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.275980 (E_RNA) where: Base-Base interactions energy: -92.219 where: short stacking energy: -81.249 Base-Backbone interact. energy: -0.045 local terms energy: -99.011863 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -214.202041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.202041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.202041 (E_RNA) where: Base-Base interactions energy: -125.168 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.373 local terms energy: -88.660240 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -143.141672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.141672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.141672 (E_RNA) where: Base-Base interactions energy: -63.781 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.436 local terms energy: -78.925009 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.355 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: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -115.091466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.091466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.091466 (E_RNA) where: Base-Base interactions energy: -50.680 where: short stacking energy: -41.646 Base-Backbone interact. energy: 0.262 local terms energy: -64.673979 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -140.934388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.934388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.934388 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -45.450 Base-Backbone interact. energy: -0.148 local terms energy: -69.994640 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -124.761623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.761623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.761623 (E_RNA) where: Base-Base interactions energy: -53.397 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.355 local terms energy: -71.009853 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -9.313 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -149.500064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.500064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.500064 (E_RNA) where: Base-Base interactions energy: -78.601 where: short stacking energy: -53.683 Base-Backbone interact. energy: 0.535 local terms energy: -71.433417 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -17.575 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: 9 Temperature: 0.900000 Total energy: -295.214327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.214327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.214327 (E_RNA) where: Base-Base interactions energy: -185.766 where: short stacking energy: -103.735 Base-Backbone interact. energy: -0.612 local terms energy: -108.836387 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -284.510797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.510797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.510797 (E_RNA) where: Base-Base interactions energy: -176.436 where: short stacking energy: -107.321 Base-Backbone interact. energy: -0.071 local terms energy: -108.004319 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -234.057888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.057888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.057888 (E_RNA) where: Base-Base interactions energy: -138.676 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.248 local terms energy: -95.133381 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -232.875026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.875026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.875026 (E_RNA) where: Base-Base interactions energy: -137.317 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.001 local terms energy: -95.556393 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -26.249 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -169.787570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.787570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.787570 (E_RNA) where: Base-Base interactions energy: -80.687 where: short stacking energy: -76.254 Base-Backbone interact. energy: -1.177 local terms energy: -87.923862 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -170.569271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.569271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.569271 (E_RNA) where: Base-Base interactions energy: -85.116 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.517 local terms energy: -84.936268 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -17.956 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: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -148.171625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.171625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.171625 (E_RNA) where: Base-Base interactions energy: -76.512 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.549 local terms energy: -71.110693 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -149.241841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.241841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.241841 (E_RNA) where: Base-Base interactions energy: -76.750 where: short stacking energy: -50.027 Base-Backbone interact. energy: -1.602 local terms energy: -70.889672 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -127.907122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.907122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.907122 (E_RNA) where: Base-Base interactions energy: -61.119 where: short stacking energy: -46.966 Base-Backbone interact. energy: -0.284 local terms energy: -66.504407 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -104.880444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.880444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.880444 (E_RNA) where: Base-Base interactions energy: -42.874 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.259 local terms energy: -61.747472 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -304.108579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.108579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.108579 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -113.936 Base-Backbone interact. energy: -0.811 local terms energy: -111.618790 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -280.808594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.808594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.808594 (E_RNA) where: Base-Base interactions energy: -173.013 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.662 local terms energy: -107.133934 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -235.219033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.219033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.219033 (E_RNA) where: Base-Base interactions energy: -142.592 where: short stacking energy: -97.680 Base-Backbone interact. energy: -0.408 local terms energy: -92.218915 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -22.736 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -255.633193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.633193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.633193 (E_RNA) where: Base-Base interactions energy: -161.972 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.678 local terms energy: -92.983792 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -169.489189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.489189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.489189 (E_RNA) where: Base-Base interactions energy: -84.249 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.550 local terms energy: -84.689502 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -173.796458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.796458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.796458 (E_RNA) where: Base-Base interactions energy: -94.965 where: short stacking energy: -62.249 Base-Backbone interact. energy: -0.176 local terms energy: -78.655626 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -146.284326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.284326 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -57.695 Base-Backbone interact. energy: -0.181 local terms energy: -74.593315 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -15.358 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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -132.937170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.937170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.937170 (E_RNA) where: Base-Base interactions energy: -52.110 where: short stacking energy: -52.110 Base-Backbone interact. energy: -0.409 local terms energy: -80.418488 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -137.218330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.218330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.218330 (E_RNA) where: Base-Base interactions energy: -69.015 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.260 local terms energy: -67.942971 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -124.267311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.267311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.267311 (E_RNA) where: Base-Base interactions energy: -58.979 where: short stacking energy: -58.979 Base-Backbone interact. energy: 0.209 local terms energy: -65.497701 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -13.222 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: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -308.553891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.553891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.553891 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -114.627 Base-Backbone interact. energy: -1.019 local terms energy: -114.008502 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -242.254336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.254336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.254336 (E_RNA) where: Base-Base interactions energy: -141.053 where: short stacking energy: -91.623 Base-Backbone interact. energy: -3.111 local terms energy: -98.089976 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -292.785044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.785044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.785044 (E_RNA) where: Base-Base interactions energy: -190.769 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.138 local terms energy: -101.877807 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.169 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -264.626539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.626539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.626539 (E_RNA) where: Base-Base interactions energy: -163.466 where: short stacking energy: -90.309 Base-Backbone interact. energy: -0.125 local terms energy: -101.035923 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -26.146 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -147.911380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.911380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.911380 (E_RNA) where: Base-Base interactions energy: -67.977 where: short stacking energy: -63.827 Base-Backbone interact. energy: -0.302 local terms energy: -79.632142 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -147.839264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.839264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.839264 (E_RNA) where: Base-Base interactions energy: -67.203 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.057 local terms energy: -80.579575 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -13.490 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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -140.768758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.768758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.768758 (E_RNA) where: Base-Base interactions energy: -59.368 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.334 local terms energy: -81.066511 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -12.043 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: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -134.245053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.245053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.245053 (E_RNA) where: Base-Base interactions energy: -61.493 where: short stacking energy: -58.395 Base-Backbone interact. energy: 0.529 local terms energy: -73.281521 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -116.251590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.251590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.251590 (E_RNA) where: Base-Base interactions energy: -50.802 where: short stacking energy: -50.441 Base-Backbone interact. energy: -0.358 local terms energy: -65.091873 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -6.552 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -131.405712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.405712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.405712 (E_RNA) where: Base-Base interactions energy: -58.392 where: short stacking energy: -56.266 Base-Backbone interact. energy: 0.391 local terms energy: -73.405149 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -311.974342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.974342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.974342 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.363 local terms energy: -115.531358 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -245.624861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.624861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.624861 (E_RNA) where: Base-Base interactions energy: -145.679 where: short stacking energy: -100.983 Base-Backbone interact. energy: -1.122 local terms energy: -98.823642 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -293.216490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.216490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.216490 (E_RNA) where: Base-Base interactions energy: -198.024 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.140 local terms energy: -95.053183 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -24.211 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -242.399973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.399973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.399973 (E_RNA) where: Base-Base interactions energy: -139.870 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.083 local terms energy: -102.446778 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -167.842673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.842673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.842673 (E_RNA) where: Base-Base interactions energy: -79.300 where: short stacking energy: -79.300 Base-Backbone interact. energy: 0.706 local terms energy: -89.248424 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -16.394 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -159.491349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.491349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.491349 (E_RNA) where: Base-Base interactions energy: -71.897 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.081 local terms energy: -87.513450 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -12.699 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: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -136.896496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.896496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.896496 (E_RNA) where: Base-Base interactions energy: -53.662 where: short stacking energy: -53.662 Base-Backbone interact. energy: -0.539 local terms energy: -82.695932 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -8.795 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: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -136.128574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.128574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.128574 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -70.288 Base-Backbone interact. energy: -0.322 local terms energy: -65.519373 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -12.883 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -110.917279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.917279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.917279 (E_RNA) where: Base-Base interactions energy: -55.831 where: short stacking energy: -31.487 Base-Backbone interact. energy: 0.585 local terms energy: -55.671362 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: 6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -116.270945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.270945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.270945 (E_RNA) where: Base-Base interactions energy: -48.073 where: short stacking energy: -45.021 Base-Backbone interact. energy: -0.079 local terms energy: -68.118720 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -303.606682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.606682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.606682 (E_RNA) where: Base-Base interactions energy: -195.652 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.634 local terms energy: -107.320842 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -288.364697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.364697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.364697 (E_RNA) where: Base-Base interactions energy: -183.473 where: short stacking energy: -104.057 Base-Backbone interact. energy: -1.281 local terms energy: -103.611133 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -26.036 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: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -233.312891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.312891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.312891 (E_RNA) where: Base-Base interactions energy: -137.011 where: short stacking energy: -79.773 Base-Backbone interact. energy: -1.862 local terms energy: -94.439886 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -253.669178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.669178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.669178 (E_RNA) where: Base-Base interactions energy: -151.399 where: short stacking energy: -81.563 Base-Backbone interact. energy: -1.871 local terms energy: -100.398441 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -162.099742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.099742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.099742 (E_RNA) where: Base-Base interactions energy: -77.298 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.810 local terms energy: -83.991656 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -151.300636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.300636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.300636 (E_RNA) where: Base-Base interactions energy: -66.136 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.014 local terms energy: -85.150666 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -13.582 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -148.191419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.191419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.191419 (E_RNA) where: Base-Base interactions energy: -69.145 where: short stacking energy: -60.944 Base-Backbone interact. energy: -1.090 local terms energy: -77.956387 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -134.134273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.134273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.134273 (E_RNA) where: Base-Base interactions energy: -58.287 where: short stacking energy: -54.393 Base-Backbone interact. energy: -0.056 local terms energy: -75.791007 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -122.454552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.454552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.454552 (E_RNA) where: Base-Base interactions energy: -60.403 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.267 local terms energy: -61.784758 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -109.162393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.162393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.162393 (E_RNA) where: Base-Base interactions energy: -51.974 where: short stacking energy: -51.647 Base-Backbone interact. energy: -0.160 local terms energy: -57.028553 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -307.242716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.242716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.242716 (E_RNA) where: Base-Base interactions energy: -188.183 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.278 local terms energy: -118.781918 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -30.245 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -305.310331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.310331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.310331 (E_RNA) where: Base-Base interactions energy: -199.585 where: short stacking energy: -116.453 Base-Backbone interact. energy: -0.137 local terms energy: -105.588476 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -227.724447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.724447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.724447 (E_RNA) where: Base-Base interactions energy: -144.294 where: short stacking energy: -89.344 Base-Backbone interact. energy: -0.254 local terms energy: -83.175831 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -230.205790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.205790 (E_RNA) where: Base-Base interactions energy: -132.736 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.011 local terms energy: -97.458953 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -163.980125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.980125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.980125 (E_RNA) where: Base-Base interactions energy: -71.125 where: short stacking energy: -69.094 Base-Backbone interact. energy: -0.019 local terms energy: -92.836295 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -156.590430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.590430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.590430 (E_RNA) where: Base-Base interactions energy: -84.363 where: short stacking energy: -56.654 Base-Backbone interact. energy: 1.221 local terms energy: -73.448839 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -126.568361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.568361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.568361 (E_RNA) where: Base-Base interactions energy: -52.279 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.421 local terms energy: -73.868813 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.890 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -137.521588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.521588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.521588 (E_RNA) where: Base-Base interactions energy: -59.964 where: short stacking energy: -59.500 Base-Backbone interact. energy: 0.076 local terms energy: -77.634434 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -124.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.294015 (E_RNA) where: Base-Base interactions energy: -54.139 where: short stacking energy: -54.139 Base-Backbone interact. energy: -1.421 local terms energy: -68.734395 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -9.562 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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -104.832929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.832929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.832929 (E_RNA) where: Base-Base interactions energy: -46.120 where: short stacking energy: -46.120 Base-Backbone interact. energy: -0.281 local terms energy: -58.431859 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -304.830077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.830077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.830077 (E_RNA) where: Base-Base interactions energy: -188.217 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.000 local terms energy: -116.613299 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -30.890 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -297.363047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.363047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.363047 (E_RNA) where: Base-Base interactions energy: -188.545 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.256 local terms energy: -108.562204 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -234.513664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.513664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.513664 (E_RNA) where: Base-Base interactions energy: -141.206 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.601 local terms energy: -92.706234 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -244.753671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.753671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.753671 (E_RNA) where: Base-Base interactions energy: -139.523 where: short stacking energy: -85.182 Base-Backbone interact. energy: -1.923 local terms energy: -103.308028 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -151.803928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.803928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.803928 (E_RNA) where: Base-Base interactions energy: -65.813 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.472 local terms energy: -85.519414 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -14.156 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -137.713575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.713575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.713575 (E_RNA) where: Base-Base interactions energy: -68.576 where: short stacking energy: -58.964 Base-Backbone interact. energy: -0.232 local terms energy: -68.906221 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -148.033909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.033909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.033909 (E_RNA) where: Base-Base interactions energy: -67.745 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.219 local terms energy: -80.069986 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -144.400933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.400933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.400933 (E_RNA) where: Base-Base interactions energy: -68.100 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.129 local terms energy: -76.171810 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -119.083575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.083575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.083575 (E_RNA) where: Base-Base interactions energy: -47.738 where: short stacking energy: -47.738 Base-Backbone interact. energy: -1.090 local terms energy: -70.255447 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -132.451580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.451580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.451580 (E_RNA) where: Base-Base interactions energy: -60.099 where: short stacking energy: -60.099 Base-Backbone interact. energy: -0.088 local terms energy: -72.264563 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -16.280 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: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -305.874473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.874473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.874473 (E_RNA) where: Base-Base interactions energy: -201.146 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.028 local terms energy: -104.699749 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -26.306 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -294.700751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.700751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.700751 (E_RNA) where: Base-Base interactions energy: -182.984 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.309 local terms energy: -111.407106 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -243.373587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.373587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.373587 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.367 local terms energy: -102.382570 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -228.491792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.491792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.491792 (E_RNA) where: Base-Base interactions energy: -129.672 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.182 local terms energy: -98.637389 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -162.187731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.187731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.187731 (E_RNA) where: Base-Base interactions energy: -73.063 where: short stacking energy: -70.419 Base-Backbone interact. energy: -0.014 local terms energy: -89.110440 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -14.769 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: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -148.700481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.700481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.700481 (E_RNA) where: Base-Base interactions energy: -67.577 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.127 local terms energy: -80.996679 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -11.143 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -177.652629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.652629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.652629 (E_RNA) where: Base-Base interactions energy: -108.499 where: short stacking energy: -64.638 Base-Backbone interact. energy: -0.142 local terms energy: -69.012005 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -117.910735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.910735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.910735 (E_RNA) where: Base-Base interactions energy: -54.201 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.415 local terms energy: -63.294243 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.259 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -109.530154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.530154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.530154 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -40.894 Base-Backbone interact. energy: 0.056 local terms energy: -67.538858 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -118.526549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.526549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.526549 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -45.678 Base-Backbone interact. energy: -0.128 local terms energy: -72.720169 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -6.458 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -312.105243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.105243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.105243 (E_RNA) where: Base-Base interactions energy: -203.614 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.158 local terms energy: -108.332836 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -293.432539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.432539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.432539 (E_RNA) where: Base-Base interactions energy: -184.147 where: short stacking energy: -109.635 Base-Backbone interact. energy: -0.330 local terms energy: -108.954910 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -28.850 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: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -237.109615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.109615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.109615 (E_RNA) where: Base-Base interactions energy: -133.437 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.086 local terms energy: -103.586781 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -21.032 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -228.354722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.354722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.354722 (E_RNA) where: Base-Base interactions energy: -143.278 where: short stacking energy: -94.405 Base-Backbone interact. energy: -0.112 local terms energy: -84.964787 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -8.680 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -167.612519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.612519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.612519 (E_RNA) where: Base-Base interactions energy: -84.788 where: short stacking energy: -81.502 Base-Backbone interact. energy: 0.742 local terms energy: -83.566853 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -14.987 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -203.869404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.869404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.869404 (E_RNA) where: Base-Base interactions energy: -121.275 where: short stacking energy: -66.407 Base-Backbone interact. energy: 0.513 local terms energy: -83.107614 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -14.926 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -134.741753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.741753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.741753 (E_RNA) where: Base-Base interactions energy: -64.294 where: short stacking energy: -63.788 Base-Backbone interact. energy: -0.301 local terms energy: -70.146957 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -138.266156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.266156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.266156 (E_RNA) where: Base-Base interactions energy: -61.925 where: short stacking energy: -53.175 Base-Backbone interact. energy: 0.132 local terms energy: -76.472494 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -4.092 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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -119.909240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.909240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.909240 (E_RNA) where: Base-Base interactions energy: -53.286 where: short stacking energy: -52.375 Base-Backbone interact. energy: -0.370 local terms energy: -66.252868 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -115.380474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.380474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.380474 (E_RNA) where: Base-Base interactions energy: -39.205 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.283 local terms energy: -75.892464 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -16.625 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: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -312.718992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.718992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.718992 (E_RNA) where: Base-Base interactions energy: -211.021 where: short stacking energy: -119.043 Base-Backbone interact. energy: -1.258 local terms energy: -100.439705 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -300.242361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.242361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.242361 (E_RNA) where: Base-Base interactions energy: -195.689 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.818 local terms energy: -103.735232 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -257.362327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.362327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.362327 (E_RNA) where: Base-Base interactions energy: -144.230 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.598 local terms energy: -112.533502 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -31.736 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -220.689816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.689816 (E_RNA) where: Base-Base interactions energy: -124.045 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.256 local terms energy: -96.389026 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -20.138 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -186.682804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.682804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.682804 (E_RNA) where: Base-Base interactions energy: -109.552 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.226 local terms energy: -76.905253 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -154.967916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967916 (E_RNA) where: Base-Base interactions energy: -73.700 where: short stacking energy: -66.983 Base-Backbone interact. energy: 0.021 local terms energy: -81.288881 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -10.506 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: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -134.813190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.813190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.813190 (E_RNA) where: Base-Base interactions energy: -59.396 where: short stacking energy: -57.878 Base-Backbone interact. energy: -0.050 local terms energy: -75.367084 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -9.500 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -118.254959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.254959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.254959 (E_RNA) where: Base-Base interactions energy: -50.989 where: short stacking energy: -50.989 Base-Backbone interact. energy: -0.935 local terms energy: -66.331014 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -123.127062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.127062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.127062 (E_RNA) where: Base-Base interactions energy: -51.808 where: short stacking energy: -44.757 Base-Backbone interact. energy: 1.936 local terms energy: -73.254555 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -120.953210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.953210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.953210 (E_RNA) where: Base-Base interactions energy: -45.530 where: short stacking energy: -45.162 Base-Backbone interact. energy: -0.199 local terms energy: -75.224422 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -320.552624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.552624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.552624 (E_RNA) where: Base-Base interactions energy: -207.976 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.569 local terms energy: -112.007883 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -25.533 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: 19 Temperature: 0.950000 Total energy: -301.100855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.100855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.100855 (E_RNA) where: Base-Base interactions energy: -193.295 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.440 local terms energy: -107.365759 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -237.262029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.262029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.262029 (E_RNA) where: Base-Base interactions energy: -133.864 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.118 local terms energy: -103.279819 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -22.686 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -220.175811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.175811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.175811 (E_RNA) where: Base-Base interactions energy: -134.100 where: short stacking energy: -76.715 Base-Backbone interact. energy: -0.226 local terms energy: -85.849248 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -18.871 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -201.499040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.499040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.499040 (E_RNA) where: Base-Base interactions energy: -116.811 where: short stacking energy: -76.062 Base-Backbone interact. energy: -0.895 local terms energy: -83.793205 where: bonds (distance) C4'-P energy: -7.886 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -15.839 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -150.088290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.088290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.088290 (E_RNA) where: Base-Base interactions energy: -80.815 where: short stacking energy: -61.485 Base-Backbone interact. energy: -0.079 local terms energy: -69.194379 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -11.883 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -124.317433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.317433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.317433 (E_RNA) where: Base-Base interactions energy: -49.292 where: short stacking energy: -47.440 Base-Backbone interact. energy: 0.122 local terms energy: -75.146956 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -125.115653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.115653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.115653 (E_RNA) where: Base-Base interactions energy: -51.490 where: short stacking energy: -51.490 Base-Backbone interact. energy: -0.111 local terms energy: -73.514158 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.477 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -147.461362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.461362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.461362 (E_RNA) where: Base-Base interactions energy: -64.066 where: short stacking energy: -64.066 Base-Backbone interact. energy: -0.149 local terms energy: -83.246094 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -106.286270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.286270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286270 (E_RNA) where: Base-Base interactions energy: -57.181 where: short stacking energy: -47.470 Base-Backbone interact. energy: -1.059 local terms energy: -48.046823 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -3.218 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -320.658707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.658707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.658707 (E_RNA) where: Base-Base interactions energy: -209.650 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.646 local terms energy: -110.363006 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -299.595302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.595302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.595302 (E_RNA) where: Base-Base interactions energy: -193.229 where: short stacking energy: -100.141 Base-Backbone interact. energy: -0.342 local terms energy: -106.023918 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -227.271458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.271458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.271458 (E_RNA) where: Base-Base interactions energy: -128.927 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.078 local terms energy: -98.266271 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -236.250390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.250390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.250390 (E_RNA) where: Base-Base interactions energy: -143.214 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.018 local terms energy: -93.017711 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -212.732036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.732036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.732036 (E_RNA) where: Base-Base interactions energy: -120.725 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.292 local terms energy: -91.715513 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -160.577585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.577585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.577585 (E_RNA) where: Base-Base interactions energy: -72.791 where: short stacking energy: -72.784 Base-Backbone interact. energy: -0.110 local terms energy: -87.676958 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -133.354666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.354666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.354666 (E_RNA) where: Base-Base interactions energy: -58.927 where: short stacking energy: -54.167 Base-Backbone interact. energy: -0.056 local terms energy: -74.372254 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -130.666233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.666233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.666233 (E_RNA) where: Base-Base interactions energy: -67.954 where: short stacking energy: -67.954 Base-Backbone interact. energy: -0.157 local terms energy: -62.555438 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -11.191 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: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -128.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.225357 (E_RNA) where: Base-Base interactions energy: -55.425 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.455 local terms energy: -72.345784 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -7.987 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -116.830029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.830029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.830029 (E_RNA) where: Base-Base interactions energy: -52.256 where: short stacking energy: -52.256 Base-Backbone interact. energy: -0.473 local terms energy: -64.101294 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -322.781021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.781021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.781021 (E_RNA) where: Base-Base interactions energy: -208.294 where: short stacking energy: -121.021 Base-Backbone interact. energy: -0.594 local terms energy: -113.892888 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -288.784457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.784457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.784457 (E_RNA) where: Base-Base interactions energy: -189.404 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.209 local terms energy: -99.171745 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -254.396187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.396187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.396187 (E_RNA) where: Base-Base interactions energy: -152.047 where: short stacking energy: -97.556 Base-Backbone interact. energy: -1.027 local terms energy: -101.321717 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -239.597488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.597488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.597488 (E_RNA) where: Base-Base interactions energy: -144.728 where: short stacking energy: -81.434 Base-Backbone interact. energy: -2.389 local terms energy: -92.480623 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -211.883244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.883244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.883244 (E_RNA) where: Base-Base interactions energy: -118.862 where: short stacking energy: -73.069 Base-Backbone interact. energy: -1.067 local terms energy: -91.953699 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -147.595798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.595798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.595798 (E_RNA) where: Base-Base interactions energy: -63.922 where: short stacking energy: -58.846 Base-Backbone interact. energy: -0.094 local terms energy: -83.579805 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -128.655634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.655634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.655634 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -50.108 Base-Backbone interact. energy: 1.163 local terms energy: -78.495742 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -12.131 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -132.127616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.127616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.127616 (E_RNA) where: Base-Base interactions energy: -57.564 where: short stacking energy: -57.564 Base-Backbone interact. energy: 0.106 local terms energy: -74.669759 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -119.119436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.119436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.119436 (E_RNA) where: Base-Base interactions energy: -60.218 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.743 local terms energy: -58.158627 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -113.740475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.740475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.740475 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -41.137 Base-Backbone interact. energy: 0.074 local terms energy: -72.676905 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -331.731065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.731065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.731065 (E_RNA) where: Base-Base interactions energy: -215.457 where: short stacking energy: -129.950 Base-Backbone interact. energy: -1.104 local terms energy: -115.169981 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -31.858 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -298.841201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.841201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.841201 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -109.361 Base-Backbone interact. energy: -0.825 local terms energy: -106.070856 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -26.977 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -250.775693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.775693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.775693 (E_RNA) where: Base-Base interactions energy: -147.888 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.037 local terms energy: -102.850943 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -26.982 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -228.064237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.064237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.064237 (E_RNA) where: Base-Base interactions energy: -141.171 where: short stacking energy: -79.169 Base-Backbone interact. energy: 0.798 local terms energy: -87.691077 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -229.505759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.505759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.505759 (E_RNA) where: Base-Base interactions energy: -143.643 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.202 local terms energy: -85.660825 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -21.053 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: 22 Temperature: 1.150000 Total energy: -139.872345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.872345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.872345 (E_RNA) where: Base-Base interactions energy: -71.596 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.204 local terms energy: -68.072341 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -122.744946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.744946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.744946 (E_RNA) where: Base-Base interactions energy: -53.448 where: short stacking energy: -50.396 Base-Backbone interact. energy: -1.002 local terms energy: -68.295217 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -120.145871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.145871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.145871 (E_RNA) where: Base-Base interactions energy: -49.859 where: short stacking energy: -49.950 Base-Backbone interact. energy: -0.378 local terms energy: -69.908970 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -9.966 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -116.076938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.076938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.076938 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -46.862 Base-Backbone interact. energy: -0.841 local terms energy: -67.212374 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -7.148 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: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -105.226983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.226983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.226983 (E_RNA) where: Base-Base interactions energy: -50.185 where: short stacking energy: -47.583 Base-Backbone interact. energy: -1.336 local terms energy: -53.705964 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -326.947566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.947566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.947566 (E_RNA) where: Base-Base interactions energy: -210.950 where: short stacking energy: -121.258 Base-Backbone interact. energy: 0.256 local terms energy: -116.252816 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -302.606146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.606146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.606146 (E_RNA) where: Base-Base interactions energy: -191.702 where: short stacking energy: -109.058 Base-Backbone interact. energy: -0.104 local terms energy: -110.799578 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -249.348402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.348402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.348402 (E_RNA) where: Base-Base interactions energy: -145.610 where: short stacking energy: -98.634 Base-Backbone interact. energy: 0.140 local terms energy: -103.878484 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -231.174275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.174275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.174275 (E_RNA) where: Base-Base interactions energy: -143.616 where: short stacking energy: -97.730 Base-Backbone interact. energy: -0.086 local terms energy: -87.472792 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -223.837270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.837270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.837270 (E_RNA) where: Base-Base interactions energy: -136.436 where: short stacking energy: -82.451 Base-Backbone interact. energy: -1.109 local terms energy: -86.292655 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -20.007 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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -154.582391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.582391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.582391 (E_RNA) where: Base-Base interactions energy: -70.933 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.851 local terms energy: -82.798367 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -135.535770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.535770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.535770 (E_RNA) where: Base-Base interactions energy: -66.468 where: short stacking energy: -61.847 Base-Backbone interact. energy: -1.693 local terms energy: -67.375031 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -14.146 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -129.685596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.685596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.685596 (E_RNA) where: Base-Base interactions energy: -58.628 where: short stacking energy: -58.628 Base-Backbone interact. energy: -0.270 local terms energy: -70.788078 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -114.456591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.456591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.456591 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.104 local terms energy: -68.443196 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -109.324207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.324207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.324207 (E_RNA) where: Base-Base interactions energy: -48.377 where: short stacking energy: -48.377 Base-Backbone interact. energy: 1.051 local terms energy: -61.997836 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -324.944953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.944953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.944953 (E_RNA) where: Base-Base interactions energy: -207.326 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.000 local terms energy: -117.618105 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -34.533 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: 24 Temperature: 0.950000 Total energy: -310.780961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.780961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.780961 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -125.139 Base-Backbone interact. energy: -0.381 local terms energy: -106.524794 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -233.446409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.446409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.446409 (E_RNA) where: Base-Base interactions energy: -139.749 where: short stacking energy: -82.969 Base-Backbone interact. energy: 0.116 local terms energy: -93.813144 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -228.836266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.836266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.836266 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -79.980 Base-Backbone interact. energy: -0.296 local terms energy: -92.740435 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -20.819 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: 24 Temperature: 1.100000 Total energy: -220.385710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.385710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.385710 (E_RNA) where: Base-Base interactions energy: -136.068 where: short stacking energy: -87.000 Base-Backbone interact. energy: -1.428 local terms energy: -82.889833 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -19.274 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -185.372610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.372610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.372610 (E_RNA) where: Base-Base interactions energy: -101.920 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.085 local terms energy: -83.367727 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -152.614441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.614441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.614441 (E_RNA) where: Base-Base interactions energy: -83.326 where: short stacking energy: -51.990 Base-Backbone interact. energy: -0.999 local terms energy: -68.289448 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -14.088 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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -134.209050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.209050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.209050 (E_RNA) where: Base-Base interactions energy: -60.685 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.151 local terms energy: -73.373279 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -11.604 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -129.808467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.808467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.808467 (E_RNA) where: Base-Base interactions energy: -54.648 where: short stacking energy: -53.791 Base-Backbone interact. energy: -0.109 local terms energy: -75.051558 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -7.250 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -112.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.572602 (E_RNA) where: Base-Base interactions energy: -48.386 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.341 local terms energy: -63.846006 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -4.278 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -321.610246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.610246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.610246 (E_RNA) where: Base-Base interactions energy: -210.092 where: short stacking energy: -116.244 Base-Backbone interact. energy: -1.698 local terms energy: -109.819634 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -314.605958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.605958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.605958 (E_RNA) where: Base-Base interactions energy: -198.641 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.551 local terms energy: -115.414286 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -227.700906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.700906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.700906 (E_RNA) where: Base-Base interactions energy: -129.658 where: short stacking energy: -73.232 Base-Backbone interact. energy: -0.188 local terms energy: -97.854511 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -216.225869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.225869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.225869 (E_RNA) where: Base-Base interactions energy: -127.318 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.056 local terms energy: -88.851748 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -18.185 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -214.798848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.798848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798848 (E_RNA) where: Base-Base interactions energy: -131.055 where: short stacking energy: -77.412 Base-Backbone interact. energy: -0.234 local terms energy: -83.509220 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -201.971887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.971887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.971887 (E_RNA) where: Base-Base interactions energy: -111.935 where: short stacking energy: -72.088 Base-Backbone interact. energy: -0.151 local terms energy: -89.886777 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -138.893597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.893597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.893597 (E_RNA) where: Base-Base interactions energy: -64.995 where: short stacking energy: -64.754 Base-Backbone interact. energy: -0.058 local terms energy: -73.839840 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -11.707 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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -136.335479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.335479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.335479 (E_RNA) where: Base-Base interactions energy: -70.239 where: short stacking energy: -55.381 Base-Backbone interact. energy: -0.096 local terms energy: -66.001358 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -115.269043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.269043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.269043 (E_RNA) where: Base-Base interactions energy: -47.374 where: short stacking energy: -47.374 Base-Backbone interact. energy: -1.849 local terms energy: -66.046454 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -7.105 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -112.511875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.511875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.511875 (E_RNA) where: Base-Base interactions energy: -43.356 where: short stacking energy: -43.956 Base-Backbone interact. energy: -0.020 local terms energy: -69.135710 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -307.826066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.826066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.826066 (E_RNA) where: Base-Base interactions energy: -193.799 where: short stacking energy: -108.255 Base-Backbone interact. energy: -1.270 local terms energy: -112.757725 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -314.536354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.536354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.536354 (E_RNA) where: Base-Base interactions energy: -211.552 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.359 local terms energy: -102.625105 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -224.911361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.911361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.911361 (E_RNA) where: Base-Base interactions energy: -136.349 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.234 local terms energy: -88.327880 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -239.304024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.304024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.304024 (E_RNA) where: Base-Base interactions energy: -140.679 where: short stacking energy: -91.806 Base-Backbone interact. energy: -0.107 local terms energy: -98.518063 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -228.885656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.885656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.885656 (E_RNA) where: Base-Base interactions energy: -134.155 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.307 local terms energy: -94.424484 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -13.502 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -148.735317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.735317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.735317 (E_RNA) where: Base-Base interactions energy: -64.318 where: short stacking energy: -42.257 Base-Backbone interact. energy: -0.577 local terms energy: -83.840425 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -4.588 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: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -131.160796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.160796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.160796 (E_RNA) where: Base-Base interactions energy: -60.120 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.296 local terms energy: -70.744678 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -124.954947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.954947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.954947 (E_RNA) where: Base-Base interactions energy: -46.322 where: short stacking energy: -37.241 Base-Backbone interact. energy: -0.444 local terms energy: -78.189084 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -0.584 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -120.907795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.907795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.907795 (E_RNA) where: Base-Base interactions energy: -49.562 where: short stacking energy: -49.562 Base-Backbone interact. energy: -0.225 local terms energy: -71.120477 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -99.528496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.528496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.528496 (E_RNA) where: Base-Base interactions energy: -44.198 where: short stacking energy: -44.898 Base-Backbone interact. energy: -0.295 local terms energy: -55.034738 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -3.349 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: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -309.721192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.721192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.721192 (E_RNA) where: Base-Base interactions energy: -195.627 where: short stacking energy: -113.823 Base-Backbone interact. energy: -2.439 local terms energy: -111.655221 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -313.022132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.022132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.022132 (E_RNA) where: Base-Base interactions energy: -205.745 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.547 local terms energy: -106.730246 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -239.847375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.847375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.847375 (E_RNA) where: Base-Base interactions energy: -155.039 where: short stacking energy: -90.281 Base-Backbone interact. energy: 1.187 local terms energy: -85.995119 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -237.339560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.339560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.339560 (E_RNA) where: Base-Base interactions energy: -141.638 where: short stacking energy: -99.016 Base-Backbone interact. energy: -0.259 local terms energy: -95.442949 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -217.671812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.671812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.671812 (E_RNA) where: Base-Base interactions energy: -125.547 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.439 local terms energy: -91.685651 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -164.509385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.509385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.509385 (E_RNA) where: Base-Base interactions energy: -84.930 where: short stacking energy: -60.204 Base-Backbone interact. energy: -1.450 local terms energy: -78.129332 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -11.810 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -141.679849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.679849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.679849 (E_RNA) where: Base-Base interactions energy: -70.616 where: short stacking energy: -59.438 Base-Backbone interact. energy: -0.417 local terms energy: -70.647059 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -11.578 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -144.896413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.896413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.896413 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -61.819 Base-Backbone interact. energy: 0.518 local terms energy: -79.914204 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -12.325 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: 27 Temperature: 1.300000 Total energy: -129.564514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.564514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.564514 (E_RNA) where: Base-Base interactions energy: -48.897 where: short stacking energy: -44.463 Base-Backbone interact. energy: -0.088 local terms energy: -80.579687 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -114.089044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.089044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.089044 (E_RNA) where: Base-Base interactions energy: -51.390 where: short stacking energy: -40.041 Base-Backbone interact. energy: -0.033 local terms energy: -62.665857 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -4.332 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -330.864999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.864999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.864999 (E_RNA) where: Base-Base interactions energy: -219.753 where: short stacking energy: -124.690 Base-Backbone interact. energy: 0.019 local terms energy: -111.131167 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -298.238904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.238904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.238904 (E_RNA) where: Base-Base interactions energy: -185.489 where: short stacking energy: -93.535 Base-Backbone interact. energy: -0.937 local terms energy: -111.812422 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -236.947861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.947861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.947861 (E_RNA) where: Base-Base interactions energy: -143.045 where: short stacking energy: -98.112 Base-Backbone interact. energy: -0.723 local terms energy: -93.180445 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -224.589387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.589387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.589387 (E_RNA) where: Base-Base interactions energy: -132.945 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.176 local terms energy: -91.467829 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -18.580 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -214.444630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.444630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.444630 (E_RNA) where: Base-Base interactions energy: -127.794 where: short stacking energy: -76.458 Base-Backbone interact. energy: -0.063 local terms energy: -86.588037 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -173.133665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.133665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.133665 (E_RNA) where: Base-Base interactions energy: -93.431 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.137 local terms energy: -79.566178 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -11.138 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -143.593666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.593666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.593666 (E_RNA) where: Base-Base interactions energy: -64.951 where: short stacking energy: -64.951 Base-Backbone interact. energy: 0.306 local terms energy: -78.949112 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -121.612634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.612634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.612634 (E_RNA) where: Base-Base interactions energy: -46.621 where: short stacking energy: -46.621 Base-Backbone interact. energy: -0.176 local terms energy: -74.815997 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -142.386010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.386010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.386010 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.622 local terms energy: -61.679689 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -2.772 tors. eta vs tors. theta energy: -8.194 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -99.704080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.704080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.704080 (E_RNA) where: Base-Base interactions energy: -37.323 where: short stacking energy: -33.337 Base-Backbone interact. energy: 0.466 local terms energy: -62.847507 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: 1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -327.704601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.704601 (E_RNA) where: Base-Base interactions energy: -203.619 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.216 local terms energy: -123.868896 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -308.518890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.518890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.518890 (E_RNA) where: Base-Base interactions energy: -200.259 where: short stacking energy: -105.553 Base-Backbone interact. energy: -0.359 local terms energy: -107.901208 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -252.637066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.637066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.637066 (E_RNA) where: Base-Base interactions energy: -155.778 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.220 local terms energy: -96.638778 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -241.123470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123470 (E_RNA) where: Base-Base interactions energy: -144.634 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.008 local terms energy: -96.480531 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -25.657 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -216.930989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.930989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.930989 (E_RNA) where: Base-Base interactions energy: -127.987 where: short stacking energy: -74.159 Base-Backbone interact. energy: -0.362 local terms energy: -88.582262 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -177.041519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.041519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.041519 (E_RNA) where: Base-Base interactions energy: -89.746 where: short stacking energy: -56.948 Base-Backbone interact. energy: -0.275 local terms energy: -87.020979 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -9.210 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -133.346750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.346750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.346750 (E_RNA) where: Base-Base interactions energy: -60.331 where: short stacking energy: -37.482 Base-Backbone interact. energy: -0.597 local terms energy: -72.418539 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -147.105983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.105983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.105983 (E_RNA) where: Base-Base interactions energy: -73.603 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.101 local terms energy: -73.402142 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -10.472 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -131.109563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.109563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.109563 (E_RNA) where: Base-Base interactions energy: -58.317 where: short stacking energy: -56.223 Base-Backbone interact. energy: -0.208 local terms energy: -72.584817 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -14.254 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: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -110.318663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.318663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.318663 (E_RNA) where: Base-Base interactions energy: -39.887 where: short stacking energy: -35.723 Base-Backbone interact. energy: -0.805 local terms energy: -69.625975 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -310.307122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.307122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.307122 (E_RNA) where: Base-Base interactions energy: -206.398 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.018 local terms energy: -103.891636 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -305.130557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.130557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.130557 (E_RNA) where: Base-Base interactions energy: -193.673 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.608 local terms energy: -110.850053 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -243.648692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.648692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.648692 (E_RNA) where: Base-Base interactions energy: -145.621 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.009 local terms energy: -98.018334 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -22.624 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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -214.790564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.790564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.790564 (E_RNA) where: Base-Base interactions energy: -128.936 where: short stacking energy: -88.607 Base-Backbone interact. energy: -0.103 local terms energy: -85.751838 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -232.528404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.528404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.528404 (E_RNA) where: Base-Base interactions energy: -138.518 where: short stacking energy: -81.501 Base-Backbone interact. energy: -0.108 local terms energy: -93.902399 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -184.269357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.269357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.269357 (E_RNA) where: Base-Base interactions energy: -116.808 where: short stacking energy: -75.238 Base-Backbone interact. energy: 6.060 local terms energy: -73.520771 where: bonds (distance) C4'-P energy: -9.128 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -137.809664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.809664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.809664 (E_RNA) where: Base-Base interactions energy: -60.026 where: short stacking energy: -38.054 Base-Backbone interact. energy: -1.031 local terms energy: -76.752421 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -130.262370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.262370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.262370 (E_RNA) where: Base-Base interactions energy: -53.099 where: short stacking energy: -43.605 Base-Backbone interact. energy: -0.440 local terms energy: -76.723397 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -121.531121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.531121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.531121 (E_RNA) where: Base-Base interactions energy: -48.328 where: short stacking energy: -47.244 Base-Backbone interact. energy: -0.118 local terms energy: -73.085034 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -119.175536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.175536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.175536 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -45.770 Base-Backbone interact. energy: 1.455 local terms energy: -74.860528 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -313.340086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.340086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.340086 (E_RNA) where: Base-Base interactions energy: -209.997 where: short stacking energy: -120.019 Base-Backbone interact. energy: 0.791 local terms energy: -104.134806 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -24.126 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -302.899891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.899891 (E_RNA) where: Base-Base interactions energy: -195.757 where: short stacking energy: -110.589 Base-Backbone interact. energy: -0.125 local terms energy: -107.017764 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -247.371645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.371645 (E_RNA) where: Base-Base interactions energy: -140.100 where: short stacking energy: -92.798 Base-Backbone interact. energy: -1.277 local terms energy: -105.995165 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -225.933239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.933239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.933239 (E_RNA) where: Base-Base interactions energy: -117.621 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.404 local terms energy: -107.908441 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -204.126567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.126567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.126567 (E_RNA) where: Base-Base interactions energy: -122.162 where: short stacking energy: -74.465 Base-Backbone interact. energy: 0.630 local terms energy: -82.593814 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -224.037878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.037878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.037878 (E_RNA) where: Base-Base interactions energy: -130.529 where: short stacking energy: -85.279 Base-Backbone interact. energy: 2.117 local terms energy: -95.626196 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -151.308821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.308821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.308821 (E_RNA) where: Base-Base interactions energy: -76.465 where: short stacking energy: -76.465 Base-Backbone interact. energy: -0.454 local terms energy: -74.389781 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -146.633923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.633923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.633923 (E_RNA) where: Base-Base interactions energy: -76.741 where: short stacking energy: -62.008 Base-Backbone interact. energy: -1.157 local terms energy: -68.735583 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -4.025 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -142.693243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.693243 (E_RNA) where: Base-Base interactions energy: -75.184 where: short stacking energy: -64.021 Base-Backbone interact. energy: -0.170 local terms energy: -67.339415 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -12.831 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -120.075964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.075964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.075964 (E_RNA) where: Base-Base interactions energy: -42.239 where: short stacking energy: -42.239 Base-Backbone interact. energy: 1.057 local terms energy: -78.894293 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -323.235353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.235353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.235353 (E_RNA) where: Base-Base interactions energy: -209.391 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.324 local terms energy: -113.520901 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.246 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -322.303135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.303135 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.823 local terms energy: -111.759338 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -255.541895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.541895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.541895 (E_RNA) where: Base-Base interactions energy: -160.145 where: short stacking energy: -98.627 Base-Backbone interact. energy: -1.676 local terms energy: -93.720212 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -217.342283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.342283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.342283 (E_RNA) where: Base-Base interactions energy: -125.831 where: short stacking energy: -77.916 Base-Backbone interact. energy: -0.055 local terms energy: -91.456586 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -211.428130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.428130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.428130 (E_RNA) where: Base-Base interactions energy: -121.402 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.305 local terms energy: -89.720880 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -212.546174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.546174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.546174 (E_RNA) where: Base-Base interactions energy: -122.800 where: short stacking energy: -77.845 Base-Backbone interact. energy: 0.367 local terms energy: -90.112351 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -17.587 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -162.079197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.079197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.079197 (E_RNA) where: Base-Base interactions energy: -72.557 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.292 local terms energy: -89.230175 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -15.443 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -152.518624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.518624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.518624 (E_RNA) where: Base-Base interactions energy: -82.104 where: short stacking energy: -55.186 Base-Backbone interact. energy: 0.115 local terms energy: -70.529277 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -5.481 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -120.975011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975011 (E_RNA) where: Base-Base interactions energy: -64.605 where: short stacking energy: -38.047 Base-Backbone interact. energy: -0.476 local terms energy: -55.893979 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -115.721950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.721950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.721950 (E_RNA) where: Base-Base interactions energy: -50.588 where: short stacking energy: -47.435 Base-Backbone interact. energy: -0.182 local terms energy: -64.952039 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -4.670 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -323.814045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.814045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.814045 (E_RNA) where: Base-Base interactions energy: -206.731 where: short stacking energy: -121.135 Base-Backbone interact. energy: -1.154 local terms energy: -115.928996 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -33.382 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -312.279349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.279349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.279349 (E_RNA) where: Base-Base interactions energy: -204.234 where: short stacking energy: -109.062 Base-Backbone interact. energy: -0.147 local terms energy: -107.898993 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -264.227194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.227194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.227194 (E_RNA) where: Base-Base interactions energy: -164.884 where: short stacking energy: -102.340 Base-Backbone interact. energy: -1.240 local terms energy: -98.103528 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -23.762 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: 33 Temperature: 1.050000 Total energy: -227.487752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.487752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.487752 (E_RNA) where: Base-Base interactions energy: -132.394 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.797 local terms energy: -94.296740 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -18.514 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: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -224.755199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.755199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.755199 (E_RNA) where: Base-Base interactions energy: -130.720 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.407 local terms energy: -93.627815 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -16.995 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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -218.232056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.232056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.232056 (E_RNA) where: Base-Base interactions energy: -121.928 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.755 local terms energy: -95.549678 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -140.238778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.238778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.238778 (E_RNA) where: Base-Base interactions energy: -55.889 where: short stacking energy: -43.836 Base-Backbone interact. energy: -0.323 local terms energy: -84.026628 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -162.557273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.557273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.557273 (E_RNA) where: Base-Base interactions energy: -88.494 where: short stacking energy: -51.794 Base-Backbone interact. energy: -0.270 local terms energy: -73.793003 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -121.105703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.105703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.105703 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -43.648 Base-Backbone interact. energy: -0.141 local terms energy: -77.316935 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -111.733668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.733668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.733668 (E_RNA) where: Base-Base interactions energy: -51.843 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.357 local terms energy: -59.533351 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -7.647 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -8.239 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -322.342227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.342227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.342227 (E_RNA) where: Base-Base interactions energy: -210.609 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.570 local terms energy: -111.163232 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -313.099234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.099234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.099234 (E_RNA) where: Base-Base interactions energy: -198.832 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.815 local terms energy: -113.451896 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -250.931075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.931075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.931075 (E_RNA) where: Base-Base interactions energy: -151.704 where: short stacking energy: -79.550 Base-Backbone interact. energy: -0.061 local terms energy: -99.166654 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -248.186894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.186894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.186894 (E_RNA) where: Base-Base interactions energy: -153.333 where: short stacking energy: -92.585 Base-Backbone interact. energy: -0.780 local terms energy: -94.073261 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -213.699470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.699470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.699470 (E_RNA) where: Base-Base interactions energy: -127.664 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.122 local terms energy: -85.913204 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -197.318757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.318757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.318757 (E_RNA) where: Base-Base interactions energy: -102.929 where: short stacking energy: -70.190 Base-Backbone interact. energy: -0.311 local terms energy: -94.078506 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -156.454395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.454395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.454395 (E_RNA) where: Base-Base interactions energy: -80.753 where: short stacking energy: -76.224 Base-Backbone interact. energy: 2.808 local terms energy: -78.509289 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -15.117 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: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -132.297804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.297804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.297804 (E_RNA) where: Base-Base interactions energy: -54.076 where: short stacking energy: -54.076 Base-Backbone interact. energy: -0.373 local terms energy: -77.848595 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -141.143157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.143157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.143157 (E_RNA) where: Base-Base interactions energy: -62.440 where: short stacking energy: -60.371 Base-Backbone interact. energy: 0.306 local terms energy: -79.009080 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -122.534599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.534599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.534599 (E_RNA) where: Base-Base interactions energy: -55.981 where: short stacking energy: -55.981 Base-Backbone interact. energy: 0.309 local terms energy: -66.862969 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -323.180301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.180301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.180301 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -119.655 Base-Backbone interact. energy: -1.056 local terms energy: -113.905730 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -320.711242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.711242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.711242 (E_RNA) where: Base-Base interactions energy: -209.791 where: short stacking energy: -126.208 Base-Backbone interact. energy: 0.038 local terms energy: -110.958327 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -249.384616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.384616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.384616 (E_RNA) where: Base-Base interactions energy: -158.398 where: short stacking energy: -90.089 Base-Backbone interact. energy: -0.014 local terms energy: -90.972476 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -20.577 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -225.223373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.223373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.223373 (E_RNA) where: Base-Base interactions energy: -138.956 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.215 local terms energy: -86.052797 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -190.172802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.172802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.172802 (E_RNA) where: Base-Base interactions energy: -107.443 where: short stacking energy: -72.680 Base-Backbone interact. energy: -0.636 local terms energy: -82.093843 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -9.836 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -197.781859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.781859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.781859 (E_RNA) where: Base-Base interactions energy: -115.754 where: short stacking energy: -66.719 Base-Backbone interact. energy: 1.983 local terms energy: -84.011050 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -13.552 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -135.236849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.236849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.236849 (E_RNA) where: Base-Base interactions energy: -57.903 where: short stacking energy: -57.758 Base-Backbone interact. energy: -0.092 local terms energy: -77.241523 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -14.846 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -140.161574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.161574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.161574 (E_RNA) where: Base-Base interactions energy: -67.009 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.730 local terms energy: -72.422570 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.517 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: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -115.392660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.392660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.392660 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -31.410 Base-Backbone interact. energy: -0.987 local terms energy: -69.115771 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -111.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.200654 (E_RNA) where: Base-Base interactions energy: -45.776 where: short stacking energy: -45.168 Base-Backbone interact. energy: -0.220 local terms energy: -65.204904 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -336.362699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.362699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.362699 (E_RNA) where: Base-Base interactions energy: -213.465 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.690 local terms energy: -122.206984 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -318.103637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.103637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.103637 (E_RNA) where: Base-Base interactions energy: -204.919 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.256 local terms energy: -112.929114 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -211.387687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.387687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.387687 (E_RNA) where: Base-Base interactions energy: -123.363 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.228 local terms energy: -87.796388 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -231.590010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.590010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.590010 (E_RNA) where: Base-Base interactions energy: -133.729 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.880 local terms energy: -96.981400 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -207.375277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.375277 (E_RNA) where: Base-Base interactions energy: -119.359 where: short stacking energy: -85.624 Base-Backbone interact. energy: -0.134 local terms energy: -87.881739 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -19.768 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -180.858935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.858935 (E_RNA) where: Base-Base interactions energy: -102.864 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.182 local terms energy: -77.813299 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -13.253 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -165.314514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.314514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.314514 (E_RNA) where: Base-Base interactions energy: -78.680 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.089 local terms energy: -86.545061 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -130.350064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.350064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.350064 (E_RNA) where: Base-Base interactions energy: -49.999 where: short stacking energy: -47.426 Base-Backbone interact. energy: -1.016 local terms energy: -79.335689 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -5.813 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -130.585311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.585311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.585311 (E_RNA) where: Base-Base interactions energy: -61.164 where: short stacking energy: -60.420 Base-Backbone interact. energy: -1.284 local terms energy: -68.138129 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -115.669343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.669343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.669343 (E_RNA) where: Base-Base interactions energy: -47.540 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.308 local terms energy: -67.821408 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -7.411 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: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -321.466704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.466704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.466704 (E_RNA) where: Base-Base interactions energy: -209.396 where: short stacking energy: -118.713 Base-Backbone interact. energy: 0.126 local terms energy: -112.197415 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -314.019751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.019751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.019751 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.524 local terms energy: -109.373674 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -229.089709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.089709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.089709 (E_RNA) where: Base-Base interactions energy: -129.152 where: short stacking energy: -89.430 Base-Backbone interact. energy: -0.014 local terms energy: -99.923942 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -230.988866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.988866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.988866 (E_RNA) where: Base-Base interactions energy: -134.295 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.431 local terms energy: -96.263454 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -211.847566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.847566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.847566 (E_RNA) where: Base-Base interactions energy: -123.665 where: short stacking energy: -74.913 Base-Backbone interact. energy: 0.264 local terms energy: -88.446569 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -146.517385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.517385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.517385 (E_RNA) where: Base-Base interactions energy: -65.988 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.271 local terms energy: -80.257847 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -9.914 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -208.881987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.881987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.881987 (E_RNA) where: Base-Base interactions energy: -121.467 where: short stacking energy: -76.169 Base-Backbone interact. energy: -0.216 local terms energy: -87.198854 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -127.737735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.737735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.737735 (E_RNA) where: Base-Base interactions energy: -50.405 where: short stacking energy: -47.451 Base-Backbone interact. energy: 0.583 local terms energy: -77.915885 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -127.783734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.783734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.783734 (E_RNA) where: Base-Base interactions energy: -55.646 where: short stacking energy: -55.041 Base-Backbone interact. energy: -0.541 local terms energy: -71.596228 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -112.118636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.118636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.118636 (E_RNA) where: Base-Base interactions energy: -40.444 where: short stacking energy: -37.883 Base-Backbone interact. energy: -0.345 local terms energy: -71.329706 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -319.084558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.084558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.084558 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -110.975 Base-Backbone interact. energy: -1.292 local terms energy: -111.893975 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -318.436440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.436440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.436440 (E_RNA) where: Base-Base interactions energy: -205.410 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.821 local terms energy: -112.205191 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -30.296 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -241.583952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.583952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.583952 (E_RNA) where: Base-Base interactions energy: -139.950 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.669 local terms energy: -100.965437 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -238.459760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.459760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.459760 (E_RNA) where: Base-Base interactions energy: -137.245 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.893 local terms energy: -100.322726 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -206.291060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.291060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.291060 (E_RNA) where: Base-Base interactions energy: -126.652 where: short stacking energy: -81.050 Base-Backbone interact. energy: -0.482 local terms energy: -79.156740 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -142.681512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.681512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.681512 (E_RNA) where: Base-Base interactions energy: -62.069 where: short stacking energy: -58.104 Base-Backbone interact. energy: -0.254 local terms energy: -80.358615 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -203.875734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.875734 (E_RNA) where: Base-Base interactions energy: -115.524 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.626 local terms energy: -87.725794 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -14.196 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -127.946613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.946613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.946613 (E_RNA) where: Base-Base interactions energy: -55.112 where: short stacking energy: -53.758 Base-Backbone interact. energy: -0.130 local terms energy: -72.704733 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -128.257223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.257223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.257223 (E_RNA) where: Base-Base interactions energy: -52.517 where: short stacking energy: -45.183 Base-Backbone interact. energy: 0.255 local terms energy: -75.995372 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -118.871833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.871833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.871833 (E_RNA) where: Base-Base interactions energy: -54.200 where: short stacking energy: -54.097 Base-Backbone interact. energy: 0.683 local terms energy: -65.355435 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -325.425265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.425265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.425265 (E_RNA) where: Base-Base interactions energy: -220.024 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.129 local terms energy: -105.272736 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -324.373459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.373459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.373459 (E_RNA) where: Base-Base interactions energy: -212.079 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.741 local terms energy: -111.552662 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -241.128798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.128798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.128798 (E_RNA) where: Base-Base interactions energy: -146.170 where: short stacking energy: -92.816 Base-Backbone interact. energy: -0.147 local terms energy: -94.811621 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -234.362118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.362118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.362118 (E_RNA) where: Base-Base interactions energy: -129.497 where: short stacking energy: -93.839 Base-Backbone interact. energy: -0.073 local terms energy: -104.792655 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -197.426271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.426271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.426271 (E_RNA) where: Base-Base interactions energy: -112.837 where: short stacking energy: -75.384 Base-Backbone interact. energy: 0.319 local terms energy: -84.908626 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -159.058179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.058179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.058179 (E_RNA) where: Base-Base interactions energy: -82.532 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.898 local terms energy: -75.628403 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -145.304767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.304767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.304767 (E_RNA) where: Base-Base interactions energy: -68.970 where: short stacking energy: -68.772 Base-Backbone interact. energy: -0.226 local terms energy: -76.109173 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -6.920 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -166.599407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.599407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.599407 (E_RNA) where: Base-Base interactions energy: -98.017 where: short stacking energy: -54.038 Base-Backbone interact. energy: -0.820 local terms energy: -67.763131 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -14.791 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -116.752041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.752041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.752041 (E_RNA) where: Base-Base interactions energy: -45.976 where: short stacking energy: -45.976 Base-Backbone interact. energy: 0.235 local terms energy: -71.011125 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -12.566 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -116.337865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.337865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.337865 (E_RNA) where: Base-Base interactions energy: -50.564 where: short stacking energy: -50.564 Base-Backbone interact. energy: 0.569 local terms energy: -66.342151 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -12.244 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -323.239952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239952 (E_RNA) where: Base-Base interactions energy: -209.335 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.010 local terms energy: -113.895576 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -323.932638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.932638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.932638 (E_RNA) where: Base-Base interactions energy: -215.302 where: short stacking energy: -117.528 Base-Backbone interact. energy: -1.053 local terms energy: -107.576725 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -252.936892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.936892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.936892 (E_RNA) where: Base-Base interactions energy: -156.706 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.018 local terms energy: -96.212306 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -234.384507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.384507 (E_RNA) where: Base-Base interactions energy: -132.333 where: short stacking energy: -77.854 Base-Backbone interact. energy: -1.290 local terms energy: -100.760926 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -19.295 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -202.459651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.459651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.459651 (E_RNA) where: Base-Base interactions energy: -122.467 where: short stacking energy: -87.943 Base-Backbone interact. energy: -0.374 local terms energy: -79.618260 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -210.824996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.824996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.824996 (E_RNA) where: Base-Base interactions energy: -119.729 where: short stacking energy: -78.568 Base-Backbone interact. energy: 0.402 local terms energy: -91.497442 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -170.795225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.795225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.795225 (E_RNA) where: Base-Base interactions energy: -91.014 where: short stacking energy: -62.075 Base-Backbone interact. energy: -0.862 local terms energy: -78.919695 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -12.887 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -121.080237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.080237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.080237 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.185 local terms energy: -72.199785 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -126.963233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.963233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.963233 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -59.667 Base-Backbone interact. energy: -0.600 local terms energy: -66.696284 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -120.881254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.881254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.881254 (E_RNA) where: Base-Base interactions energy: -60.020 where: short stacking energy: -57.207 Base-Backbone interact. energy: -0.002 local terms energy: -60.859191 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -3.646 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -322.083806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.083806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.083806 (E_RNA) where: Base-Base interactions energy: -210.925 where: short stacking energy: -123.717 Base-Backbone interact. energy: 0.999 local terms energy: -112.157210 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -320.865409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.865409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.865409 (E_RNA) where: Base-Base interactions energy: -206.710 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.105 local terms energy: -114.050865 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -240.057811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.057811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.057811 (E_RNA) where: Base-Base interactions energy: -141.022 where: short stacking energy: -96.145 Base-Backbone interact. energy: 0.067 local terms energy: -99.102589 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -28.076 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -224.072818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.072818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.072818 (E_RNA) where: Base-Base interactions energy: -134.865 where: short stacking energy: -84.446 Base-Backbone interact. energy: -0.595 local terms energy: -88.612702 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -193.777404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.777404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.777404 (E_RNA) where: Base-Base interactions energy: -120.848 where: short stacking energy: -74.702 Base-Backbone interact. energy: -0.468 local terms energy: -72.460585 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -11.187 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: 41 Temperature: 1.150000 Total energy: -193.136908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.136908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.136908 (E_RNA) where: Base-Base interactions energy: -103.006 where: short stacking energy: -67.399 Base-Backbone interact. energy: -0.625 local terms energy: -89.505708 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -175.455409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.455409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.455409 (E_RNA) where: Base-Base interactions energy: -100.812 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.056 local terms energy: -74.587109 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -122.202905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.202905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.202905 (E_RNA) where: Base-Base interactions energy: -52.803 where: short stacking energy: -44.729 Base-Backbone interact. energy: 1.075 local terms energy: -70.475438 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -12.977 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -125.256330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.256330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.256330 (E_RNA) where: Base-Base interactions energy: -55.565 where: short stacking energy: -53.731 Base-Backbone interact. energy: -0.237 local terms energy: -69.453960 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.352 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -110.126056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.126056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.126056 (E_RNA) where: Base-Base interactions energy: -50.503 where: short stacking energy: -49.769 Base-Backbone interact. energy: -0.218 local terms energy: -59.405027 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -319.664066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.664066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.664066 (E_RNA) where: Base-Base interactions energy: -213.253 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.001 local terms energy: -106.410870 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -306.220141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.220141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.220141 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -110.063 Base-Backbone interact. energy: -3.325 local terms energy: -109.826612 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -33.850 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -231.239266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.239266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.239266 (E_RNA) where: Base-Base interactions energy: -141.650 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.156 local terms energy: -89.432442 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -237.726858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.726858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.726858 (E_RNA) where: Base-Base interactions energy: -145.446 where: short stacking energy: -98.416 Base-Backbone interact. energy: -1.048 local terms energy: -91.233015 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -25.876 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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -190.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.933818 (E_RNA) where: Base-Base interactions energy: -104.778 where: short stacking energy: -73.061 Base-Backbone interact. energy: -1.610 local terms energy: -84.545744 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -167.381472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.381472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.381472 (E_RNA) where: Base-Base interactions energy: -99.147 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.037 local terms energy: -68.197561 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -137.143356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.143356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.143356 (E_RNA) where: Base-Base interactions energy: -66.365 where: short stacking energy: -52.844 Base-Backbone interact. energy: -0.462 local terms energy: -70.316379 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -131.966376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.966376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.966376 (E_RNA) where: Base-Base interactions energy: -57.993 where: short stacking energy: -56.011 Base-Backbone interact. energy: 4.298 local terms energy: -78.271977 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -11.572 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -118.063869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.063869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.063869 (E_RNA) where: Base-Base interactions energy: -53.378 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.886 local terms energy: -63.800001 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -108.224147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.224147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.224147 (E_RNA) where: Base-Base interactions energy: -47.788 where: short stacking energy: -44.465 Base-Backbone interact. energy: -0.159 local terms energy: -60.277311 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -328.144877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.144877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.144877 (E_RNA) where: Base-Base interactions energy: -216.428 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.586 local terms energy: -111.131278 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -313.252011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.252011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.252011 (E_RNA) where: Base-Base interactions energy: -196.659 where: short stacking energy: -110.068 Base-Backbone interact. energy: -1.210 local terms energy: -115.382515 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -30.738 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -243.344516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.344516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.344516 (E_RNA) where: Base-Base interactions energy: -146.420 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.062 local terms energy: -96.861855 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -246.331806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.331806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.331806 (E_RNA) where: Base-Base interactions energy: -152.233 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.046 local terms energy: -94.052837 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -194.802661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.802661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.802661 (E_RNA) where: Base-Base interactions energy: -105.714 where: short stacking energy: -74.406 Base-Backbone interact. energy: -0.900 local terms energy: -88.188068 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -145.434062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.434062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.434062 (E_RNA) where: Base-Base interactions energy: -68.318 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.049 local terms energy: -77.066846 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -7.672 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -153.135691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.135691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.135691 (E_RNA) where: Base-Base interactions energy: -75.560 where: short stacking energy: -47.749 Base-Backbone interact. energy: 0.789 local terms energy: -78.364513 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -9.622 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -128.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.393959 (E_RNA) where: Base-Base interactions energy: -61.475 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.119 local terms energy: -66.799862 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -114.730335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.730335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.730335 (E_RNA) where: Base-Base interactions energy: -41.683 where: short stacking energy: -41.710 Base-Backbone interact. energy: 0.296 local terms energy: -73.342752 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -7.534 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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -113.950749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.950749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.950749 (E_RNA) where: Base-Base interactions energy: -38.842 where: short stacking energy: -38.604 Base-Backbone interact. energy: -0.123 local terms energy: -74.985816 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -327.023202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.023202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.023202 (E_RNA) where: Base-Base interactions energy: -213.430 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.455 local terms energy: -113.138496 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -33.458 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -327.347994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.347994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.347994 (E_RNA) where: Base-Base interactions energy: -208.473 where: short stacking energy: -120.857 Base-Backbone interact. energy: -0.163 local terms energy: -118.711665 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -234.969839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.969839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.969839 (E_RNA) where: Base-Base interactions energy: -136.694 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.588 local terms energy: -97.688116 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -240.900866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.900866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.900866 (E_RNA) where: Base-Base interactions energy: -146.188 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.398 local terms energy: -94.314970 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -208.150018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.150018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.150018 (E_RNA) where: Base-Base interactions energy: -119.223 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.335 local terms energy: -88.591989 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -149.411508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.411508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.411508 (E_RNA) where: Base-Base interactions energy: -65.364 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.129 local terms energy: -83.918764 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -131.838879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.838879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.838879 (E_RNA) where: Base-Base interactions energy: -52.120 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.095 local terms energy: -79.623050 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -156.677581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.677581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.677581 (E_RNA) where: Base-Base interactions energy: -85.479 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.195 local terms energy: -71.004252 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -119.618786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.618786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.618786 (E_RNA) where: Base-Base interactions energy: -52.285 where: short stacking energy: -44.705 Base-Backbone interact. energy: -0.508 local terms energy: -66.826365 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -113.852295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.852295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.852295 (E_RNA) where: Base-Base interactions energy: -43.401 where: short stacking energy: -41.771 Base-Backbone interact. energy: -0.043 local terms energy: -70.408677 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -324.651049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.651049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.651049 (E_RNA) where: Base-Base interactions energy: -207.121 where: short stacking energy: -116.224 Base-Backbone interact. energy: -1.147 local terms energy: -116.383426 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -31.083 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -315.800174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.800174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.800174 (E_RNA) where: Base-Base interactions energy: -204.334 where: short stacking energy: -119.065 Base-Backbone interact. energy: 0.519 local terms energy: -111.984499 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -29.636 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: 45 Temperature: 1.000000 Total energy: -244.770849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.770849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.770849 (E_RNA) where: Base-Base interactions energy: -150.341 where: short stacking energy: -93.581 Base-Backbone interact. energy: -1.112 local terms energy: -93.317584 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -24.356 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -216.162358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.162358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.162358 (E_RNA) where: Base-Base interactions energy: -125.666 where: short stacking energy: -91.400 Base-Backbone interact. energy: -1.229 local terms energy: -89.267554 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -220.837822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.837822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.837822 (E_RNA) where: Base-Base interactions energy: -126.314 where: short stacking energy: -80.820 Base-Backbone interact. energy: -0.346 local terms energy: -94.176969 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -17.251 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -139.901375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.901375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.901375 (E_RNA) where: Base-Base interactions energy: -60.454 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.003 local terms energy: -79.443596 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -10.102 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: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -131.737743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.737743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.737743 (E_RNA) where: Base-Base interactions energy: -56.236 where: short stacking energy: -56.191 Base-Backbone interact. energy: -0.160 local terms energy: -75.341514 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.260 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -161.516317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.516317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.516317 (E_RNA) where: Base-Base interactions energy: -82.435 where: short stacking energy: -57.697 Base-Backbone interact. energy: -0.207 local terms energy: -78.874800 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -125.517185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.517185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.517185 (E_RNA) where: Base-Base interactions energy: -54.081 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.253 local terms energy: -71.182644 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -12.883 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -120.987435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.987435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.987435 (E_RNA) where: Base-Base interactions energy: -60.442 where: short stacking energy: -60.442 Base-Backbone interact. energy: -0.090 local terms energy: -60.455580 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -312.140486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140486 (E_RNA) where: Base-Base interactions energy: -200.757 where: short stacking energy: -109.751 Base-Backbone interact. energy: -1.144 local terms energy: -110.239300 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -313.051493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.051493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.051493 (E_RNA) where: Base-Base interactions energy: -210.149 where: short stacking energy: -106.348 Base-Backbone interact. energy: -1.604 local terms energy: -101.298384 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -29.344 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -246.198367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.198367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.198367 (E_RNA) where: Base-Base interactions energy: -142.025 where: short stacking energy: -99.102 Base-Backbone interact. energy: -0.266 local terms energy: -103.907950 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -215.181022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.181022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.181022 (E_RNA) where: Base-Base interactions energy: -132.586 where: short stacking energy: -74.822 Base-Backbone interact. energy: 0.218 local terms energy: -82.813277 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -220.522320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.522320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.522320 (E_RNA) where: Base-Base interactions energy: -130.316 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.100 local terms energy: -90.106411 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -23.565 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -160.820041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.820041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.820041 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -73.419 Base-Backbone interact. energy: -0.119 local terms energy: -87.282180 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -176.788526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.788526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.788526 (E_RNA) where: Base-Base interactions energy: -94.255 where: short stacking energy: -42.981 Base-Backbone interact. energy: -0.834 local terms energy: -81.699033 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -130.978173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.978173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.978173 (E_RNA) where: Base-Base interactions energy: -49.760 where: short stacking energy: -49.760 Base-Backbone interact. energy: -0.232 local terms energy: -80.985778 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -13.336 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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -114.556015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.556015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.556015 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -44.900 Base-Backbone interact. energy: -1.232 local terms energy: -68.424152 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -113.002906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.002906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.002906 (E_RNA) where: Base-Base interactions energy: -52.099 where: short stacking energy: -49.317 Base-Backbone interact. energy: -0.287 local terms energy: -60.617297 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -322.772517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.772517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.772517 (E_RNA) where: Base-Base interactions energy: -213.230 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.722 local terms energy: -108.820137 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -319.051905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.051905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.051905 (E_RNA) where: Base-Base interactions energy: -213.703 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.270 local terms energy: -105.079117 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -29.606 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -240.091715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.091715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.091715 (E_RNA) where: Base-Base interactions energy: -138.907 where: short stacking energy: -81.747 Base-Backbone interact. energy: -1.188 local terms energy: -99.997559 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -21.005 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -230.181533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.181533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.181533 (E_RNA) where: Base-Base interactions energy: -131.741 where: short stacking energy: -78.904 Base-Backbone interact. energy: -1.050 local terms energy: -97.390884 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -221.001026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.001026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.001026 (E_RNA) where: Base-Base interactions energy: -127.460 where: short stacking energy: -78.533 Base-Backbone interact. energy: -0.453 local terms energy: -93.087556 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -206.861000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.861000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.861000 (E_RNA) where: Base-Base interactions energy: -117.676 where: short stacking energy: -81.402 Base-Backbone interact. energy: -0.551 local terms energy: -88.634892 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -23.441 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -126.905937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.905937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.905937 (E_RNA) where: Base-Base interactions energy: -51.625 where: short stacking energy: -48.488 Base-Backbone interact. energy: -0.696 local terms energy: -74.585185 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -16.531 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -147.900435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.900435 (E_RNA) where: Base-Base interactions energy: -76.805 where: short stacking energy: -50.739 Base-Backbone interact. energy: -0.205 local terms energy: -70.890613 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -123.623396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.623396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.623396 (E_RNA) where: Base-Base interactions energy: -45.995 where: short stacking energy: -45.995 Base-Backbone interact. energy: -0.057 local terms energy: -77.571278 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -9.514 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: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -117.175752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.175752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.175752 (E_RNA) where: Base-Base interactions energy: -47.715 where: short stacking energy: -33.093 Base-Backbone interact. energy: -0.118 local terms energy: -69.343130 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.656 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -312.903761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.903761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.903761 (E_RNA) where: Base-Base interactions energy: -202.199 where: short stacking energy: -110.493 Base-Backbone interact. energy: -0.976 local terms energy: -109.728960 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -308.376944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.376944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.376944 (E_RNA) where: Base-Base interactions energy: -200.651 where: short stacking energy: -106.189 Base-Backbone interact. energy: -0.431 local terms energy: -107.295265 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -246.262626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.262626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.262626 (E_RNA) where: Base-Base interactions energy: -149.609 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.134 local terms energy: -96.520251 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -24.834 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -228.019804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.019804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.019804 (E_RNA) where: Base-Base interactions energy: -133.114 where: short stacking energy: -91.160 Base-Backbone interact. energy: -0.030 local terms energy: -94.876534 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -202.377388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.377388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.377388 (E_RNA) where: Base-Base interactions energy: -109.687 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.556 local terms energy: -92.134637 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -206.003093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.003093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.003093 (E_RNA) where: Base-Base interactions energy: -114.121 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.272 local terms energy: -91.610113 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -17.867 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -135.885563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.885563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.885563 (E_RNA) where: Base-Base interactions energy: -53.841 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.110 local terms energy: -81.934853 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -135.410708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.410708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.410708 (E_RNA) where: Base-Base interactions energy: -61.278 where: short stacking energy: -46.238 Base-Backbone interact. energy: -0.191 local terms energy: -73.941465 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -14.739 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -112.243128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.243128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.243128 (E_RNA) where: Base-Base interactions energy: -46.592 where: short stacking energy: -44.811 Base-Backbone interact. energy: -0.110 local terms energy: -65.541543 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -5.771 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -105.188928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.188928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.188928 (E_RNA) where: Base-Base interactions energy: -39.184 where: short stacking energy: -39.194 Base-Backbone interact. energy: -0.152 local terms energy: -65.852671 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -8.776 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: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -323.126266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.126266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.126266 (E_RNA) where: Base-Base interactions energy: -210.870 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.010 local terms energy: -112.246146 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -324.111611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.111611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.111611 (E_RNA) where: Base-Base interactions energy: -210.646 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.677 local terms energy: -112.788949 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -239.538635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.538635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.538635 (E_RNA) where: Base-Base interactions energy: -135.763 where: short stacking energy: -85.858 Base-Backbone interact. energy: -1.148 local terms energy: -102.628247 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -232.930288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.930288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.930288 (E_RNA) where: Base-Base interactions energy: -133.039 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.450 local terms energy: -99.441915 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -207.462245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.462245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.462245 (E_RNA) where: Base-Base interactions energy: -112.780 where: short stacking energy: -79.126 Base-Backbone interact. energy: -0.023 local terms energy: -94.658954 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -18.826 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: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -206.287098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.287098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.287098 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.143 local terms energy: -81.279340 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -161.052402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.052402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.052402 (E_RNA) where: Base-Base interactions energy: -73.853 where: short stacking energy: -69.391 Base-Backbone interact. energy: -0.080 local terms energy: -87.119392 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -126.298036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.298036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.298036 (E_RNA) where: Base-Base interactions energy: -57.357 where: short stacking energy: -39.206 Base-Backbone interact. energy: 0.537 local terms energy: -69.477953 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -113.069361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.069361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.069361 (E_RNA) where: Base-Base interactions energy: -38.486 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.035 local terms energy: -74.548865 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -128.673289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.673289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.673289 (E_RNA) where: Base-Base interactions energy: -50.935 where: short stacking energy: -50.935 Base-Backbone interact. energy: 0.663 local terms energy: -78.401185 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -325.525880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.525880 (E_RNA) where: Base-Base interactions energy: -208.258 where: short stacking energy: -126.051 Base-Backbone interact. energy: -1.322 local terms energy: -115.945237 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -328.769166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.769166 (E_RNA) where: Base-Base interactions energy: -216.147 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.856 local terms energy: -111.765562 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -238.918370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.918370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.918370 (E_RNA) where: Base-Base interactions energy: -132.891 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.415 local terms energy: -105.611788 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -224.794129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.794129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.794129 (E_RNA) where: Base-Base interactions energy: -138.701 where: short stacking energy: -86.833 Base-Backbone interact. energy: -1.429 local terms energy: -84.664499 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -244.160828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.160828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.160828 (E_RNA) where: Base-Base interactions energy: -143.855 where: short stacking energy: -97.610 Base-Backbone interact. energy: -0.075 local terms energy: -100.230769 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -222.005962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.005962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.005962 (E_RNA) where: Base-Base interactions energy: -127.792 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.007 local terms energy: -94.206782 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -19.709 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -140.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.741948 (E_RNA) where: Base-Base interactions energy: -64.036 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.270 local terms energy: -76.435047 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -117.921152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.921152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.921152 (E_RNA) where: Base-Base interactions energy: -50.472 where: short stacking energy: -50.286 Base-Backbone interact. energy: -0.157 local terms energy: -67.291758 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -111.288321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.288321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.288321 (E_RNA) where: Base-Base interactions energy: -45.000 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.202 local terms energy: -66.085577 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -109.379165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.379165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.379165 (E_RNA) where: Base-Base interactions energy: -49.072 where: short stacking energy: -46.001 Base-Backbone interact. energy: -0.017 local terms energy: -60.290207 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -323.568265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.568265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.568265 (E_RNA) where: Base-Base interactions energy: -205.954 where: short stacking energy: -115.674 Base-Backbone interact. energy: -1.675 local terms energy: -115.939165 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -324.018653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.018653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.018653 (E_RNA) where: Base-Base interactions energy: -203.341 where: short stacking energy: -111.688 Base-Backbone interact. energy: -1.127 local terms energy: -119.550274 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -237.190360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.190360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.190360 (E_RNA) where: Base-Base interactions energy: -139.260 where: short stacking energy: -87.642 Base-Backbone interact. energy: -1.323 local terms energy: -96.607806 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -14.128 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: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -238.668201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.668201 (E_RNA) where: Base-Base interactions energy: -135.943 where: short stacking energy: -81.670 Base-Backbone interact. energy: -0.387 local terms energy: -102.338094 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -214.466518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.466518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466518 (E_RNA) where: Base-Base interactions energy: -131.443 where: short stacking energy: -80.672 Base-Backbone interact. energy: 1.095 local terms energy: -84.118538 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -18.839 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -170.647116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.647116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.647116 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.130 local terms energy: -87.207024 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -198.046970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.046970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.046970 (E_RNA) where: Base-Base interactions energy: -111.371 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.348 local terms energy: -86.328407 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -125.341029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.341029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.341029 (E_RNA) where: Base-Base interactions energy: -57.374 where: short stacking energy: -49.484 Base-Backbone interact. energy: -0.190 local terms energy: -67.777434 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.187 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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -122.295733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.295733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.295733 (E_RNA) where: Base-Base interactions energy: -47.975 where: short stacking energy: -47.595 Base-Backbone interact. energy: -0.461 local terms energy: -73.859718 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -112.789181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.789181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.789181 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -44.032 Base-Backbone interact. energy: -0.292 local terms energy: -68.242801 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -8.455 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: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -327.131458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.131458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.131458 (E_RNA) where: Base-Base interactions energy: -215.112 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.604 local terms energy: -111.415051 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -330.809211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.809211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.809211 (E_RNA) where: Base-Base interactions energy: -221.369 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.708 local terms energy: -108.732336 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -242.774975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.774975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.774975 (E_RNA) where: Base-Base interactions energy: -148.757 where: short stacking energy: -101.393 Base-Backbone interact. energy: -0.210 local terms energy: -93.807837 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -206.966744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.966744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.966744 (E_RNA) where: Base-Base interactions energy: -109.368 where: short stacking energy: -73.955 Base-Backbone interact. energy: -1.442 local terms energy: -96.157100 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -209.529517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.529517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.529517 (E_RNA) where: Base-Base interactions energy: -123.648 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.460 local terms energy: -85.421450 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -16.665 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: 52 Temperature: 1.150000 Total energy: -171.132660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.132660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.132660 (E_RNA) where: Base-Base interactions energy: -78.659 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.200 local terms energy: -92.273255 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -174.378227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.378227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.378227 (E_RNA) where: Base-Base interactions energy: -90.751 where: short stacking energy: -56.568 Base-Backbone interact. energy: -0.263 local terms energy: -83.365010 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -144.674862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.674862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.674862 (E_RNA) where: Base-Base interactions energy: -80.529 where: short stacking energy: -49.278 Base-Backbone interact. energy: -0.661 local terms energy: -63.484406 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -118.448950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.448950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.448950 (E_RNA) where: Base-Base interactions energy: -50.771 where: short stacking energy: -37.830 Base-Backbone interact. energy: -0.082 local terms energy: -67.596395 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -108.083010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.083010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.083010 (E_RNA) where: Base-Base interactions energy: -41.235 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.232 local terms energy: -66.616329 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.731 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -327.031217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.031217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.031217 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -123.866 Base-Backbone interact. energy: -1.468 local terms energy: -110.136140 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -315.134950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.134950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.134950 (E_RNA) where: Base-Base interactions energy: -212.541 where: short stacking energy: -122.186 Base-Backbone interact. energy: -0.876 local terms energy: -101.717965 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -242.298380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.298380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.298380 (E_RNA) where: Base-Base interactions energy: -140.820 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.002 local terms energy: -101.476246 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -229.981584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.981584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.981584 (E_RNA) where: Base-Base interactions energy: -129.203 where: short stacking energy: -94.818 Base-Backbone interact. energy: 1.592 local terms energy: -102.370403 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -205.893298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.893298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.893298 (E_RNA) where: Base-Base interactions energy: -121.722 where: short stacking energy: -76.493 Base-Backbone interact. energy: -0.364 local terms energy: -83.807284 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -184.879472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.879472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.879472 (E_RNA) where: Base-Base interactions energy: -105.858 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.097 local terms energy: -78.924922 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -11.211 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -136.245939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.245939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.245939 (E_RNA) where: Base-Base interactions energy: -56.338 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.977 local terms energy: -78.931849 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -8.990 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: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -133.708978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.708978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.708978 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.799 local terms energy: -72.356283 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -11.791 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -120.210086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.210086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.210086 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -49.665 Base-Backbone interact. energy: -1.812 local terms energy: -64.226715 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -113.543936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.543936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.543936 (E_RNA) where: Base-Base interactions energy: -44.149 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.466 local terms energy: -68.929565 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -5.075 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -322.356208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.356208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.356208 (E_RNA) where: Base-Base interactions energy: -209.062 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.603 local terms energy: -112.691270 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -31.994 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: 54 Temperature: 0.950000 Total energy: -313.887190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.887190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.887190 (E_RNA) where: Base-Base interactions energy: -209.282 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.445 local terms energy: -104.160560 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -237.561743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.561743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.561743 (E_RNA) where: Base-Base interactions energy: -145.522 where: short stacking energy: -93.568 Base-Backbone interact. energy: 3.618 local terms energy: -95.658100 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -224.902681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.902681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.902681 (E_RNA) where: Base-Base interactions energy: -138.598 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.544 local terms energy: -85.760947 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -216.437447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.437447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.437447 (E_RNA) where: Base-Base interactions energy: -126.913 where: short stacking energy: -83.665 Base-Backbone interact. energy: -1.199 local terms energy: -88.325511 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -157.825941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.825941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.825941 (E_RNA) where: Base-Base interactions energy: -87.661 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.406 local terms energy: -69.759312 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -8.963 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: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -151.134373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.134373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.134373 (E_RNA) where: Base-Base interactions energy: -70.405 where: short stacking energy: -65.939 Base-Backbone interact. energy: -1.133 local terms energy: -79.596544 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -13.060 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -128.657943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.657943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.657943 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -54.958 Base-Backbone interact. energy: 1.539 local terms energy: -72.665713 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -129.717517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.717517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.717517 (E_RNA) where: Base-Base interactions energy: -56.704 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.413 local terms energy: -72.600108 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -116.420005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.420005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.420005 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -46.621 Base-Backbone interact. energy: -0.151 local terms energy: -69.634429 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -3.149 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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -315.043066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.043066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.043066 (E_RNA) where: Base-Base interactions energy: -198.238 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.239 local terms energy: -116.565720 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -317.568406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.568406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.568406 (E_RNA) where: Base-Base interactions energy: -201.215 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.106 local terms energy: -116.247114 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -224.524190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.524190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.524190 (E_RNA) where: Base-Base interactions energy: -127.210 where: short stacking energy: -90.185 Base-Backbone interact. energy: -0.101 local terms energy: -97.213725 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -221.540261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.540261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.540261 (E_RNA) where: Base-Base interactions energy: -124.482 where: short stacking energy: -75.127 Base-Backbone interact. energy: -1.300 local terms energy: -95.758414 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -205.749128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.749128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.749128 (E_RNA) where: Base-Base interactions energy: -119.094 where: short stacking energy: -65.758 Base-Backbone interact. energy: -0.073 local terms energy: -86.582488 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -16.628 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -195.762328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.762328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.762328 (E_RNA) where: Base-Base interactions energy: -112.971 where: short stacking energy: -78.751 Base-Backbone interact. energy: 0.099 local terms energy: -82.890352 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -12.468 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: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -139.333874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.333874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.333874 (E_RNA) where: Base-Base interactions energy: -70.161 where: short stacking energy: -70.161 Base-Backbone interact. energy: -0.112 local terms energy: -69.060307 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -128.521579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.521579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.521579 (E_RNA) where: Base-Base interactions energy: -48.744 where: short stacking energy: -48.379 Base-Backbone interact. energy: -0.203 local terms energy: -79.574286 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -6.936 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -119.096961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.096961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.096961 (E_RNA) where: Base-Base interactions energy: -55.346 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.315 local terms energy: -63.435560 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -121.061572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.061572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.061572 (E_RNA) where: Base-Base interactions energy: -57.431 where: short stacking energy: -51.761 Base-Backbone interact. energy: -0.216 local terms energy: -63.415402 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.661 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -322.146271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.146271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.146271 (E_RNA) where: Base-Base interactions energy: -207.886 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.971 local terms energy: -113.289323 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -308.366575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.366575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.366575 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -107.025 Base-Backbone interact. energy: 0.000 local terms energy: -106.439099 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -237.627337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.627337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.627337 (E_RNA) where: Base-Base interactions energy: -142.784 where: short stacking energy: -89.363 Base-Backbone interact. energy: 0.589 local terms energy: -95.432441 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -213.153249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.153249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.153249 (E_RNA) where: Base-Base interactions energy: -130.705 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.856 local terms energy: -81.592290 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -197.080381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.080381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.080381 (E_RNA) where: Base-Base interactions energy: -104.933 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.032 local terms energy: -92.115804 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.462 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -184.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.086909 (E_RNA) where: Base-Base interactions energy: -100.344 where: short stacking energy: -56.559 Base-Backbone interact. energy: 0.234 local terms energy: -83.977458 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -124.287286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.287286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.287286 (E_RNA) where: Base-Base interactions energy: -56.300 where: short stacking energy: -57.200 Base-Backbone interact. energy: 0.597 local terms energy: -68.584716 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -133.381933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.381933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.381933 (E_RNA) where: Base-Base interactions energy: -58.653 where: short stacking energy: -54.261 Base-Backbone interact. energy: -0.089 local terms energy: -74.640264 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -112.072718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.072718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.072718 (E_RNA) where: Base-Base interactions energy: -46.353 where: short stacking energy: -46.353 Base-Backbone interact. energy: -0.260 local terms energy: -65.460415 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -114.027747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.027747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.027747 (E_RNA) where: Base-Base interactions energy: -45.686 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.289 local terms energy: -68.052693 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -322.455085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.455085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.455085 (E_RNA) where: Base-Base interactions energy: -205.389 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.457 local terms energy: -116.609198 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -314.969553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.969553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.969553 (E_RNA) where: Base-Base interactions energy: -210.291 where: short stacking energy: -118.394 Base-Backbone interact. energy: -0.783 local terms energy: -103.895452 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -244.935152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.935152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.935152 (E_RNA) where: Base-Base interactions energy: -150.905 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.105 local terms energy: -93.924927 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -201.040653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.040653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.040653 (E_RNA) where: Base-Base interactions energy: -112.381 where: short stacking energy: -75.982 Base-Backbone interact. energy: 0.065 local terms energy: -88.724913 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -194.717428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.717428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.717428 (E_RNA) where: Base-Base interactions energy: -112.470 where: short stacking energy: -83.240 Base-Backbone interact. energy: 0.731 local terms energy: -82.978323 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -195.089552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.089552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.089552 (E_RNA) where: Base-Base interactions energy: -109.614 where: short stacking energy: -70.122 Base-Backbone interact. energy: -0.576 local terms energy: -84.900054 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -150.564097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.564097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.564097 (E_RNA) where: Base-Base interactions energy: -69.807 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.019 local terms energy: -80.738706 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -17.781 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -130.221402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.221402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.221402 (E_RNA) where: Base-Base interactions energy: -55.512 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.197 local terms energy: -74.512141 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -10.719 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -115.107369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.107369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.107369 (E_RNA) where: Base-Base interactions energy: -42.294 where: short stacking energy: -40.975 Base-Backbone interact. energy: -0.079 local terms energy: -72.734836 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -4.242 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -124.095094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.095094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.095094 (E_RNA) where: Base-Base interactions energy: -54.589 where: short stacking energy: -48.184 Base-Backbone interact. energy: 0.096 local terms energy: -69.602031 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -11.045 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -318.802475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.802475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.802475 (E_RNA) where: Base-Base interactions energy: -209.252 where: short stacking energy: -118.703 Base-Backbone interact. energy: 0.015 local terms energy: -109.565866 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -306.675364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.675364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.675364 (E_RNA) where: Base-Base interactions energy: -200.507 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.083 local terms energy: -106.085063 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -27.248 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: -222.195197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.195197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.195197 (E_RNA) where: Base-Base interactions energy: -132.825 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.035 local terms energy: -89.335800 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -226.717809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.717809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.717809 (E_RNA) where: Base-Base interactions energy: -133.128 where: short stacking energy: -86.358 Base-Backbone interact. energy: 0.300 local terms energy: -93.890409 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -20.165 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -211.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.517014 (E_RNA) where: Base-Base interactions energy: -123.709 where: short stacking energy: -73.748 Base-Backbone interact. energy: 0.754 local terms energy: -88.562933 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -188.807012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.807012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.807012 (E_RNA) where: Base-Base interactions energy: -99.385 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.071 local terms energy: -89.350911 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -14.102 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -135.343317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.343317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.343317 (E_RNA) where: Base-Base interactions energy: -55.042 where: short stacking energy: -51.997 Base-Backbone interact. energy: -0.119 local terms energy: -80.182176 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -137.379126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.379126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.379126 (E_RNA) where: Base-Base interactions energy: -53.558 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.714 local terms energy: -83.106753 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -137.931793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.931793 (E_RNA) where: Base-Base interactions energy: -53.731 where: short stacking energy: -53.731 Base-Backbone interact. energy: -0.213 local terms energy: -83.987836 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -114.254629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.254629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.254629 (E_RNA) where: Base-Base interactions energy: -51.078 where: short stacking energy: -50.963 Base-Backbone interact. energy: -0.189 local terms energy: -62.987622 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -317.119607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.119607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.119607 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -111.957 Base-Backbone interact. energy: -1.234 local terms energy: -110.590743 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -31.366 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -301.740107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.740107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.740107 (E_RNA) where: Base-Base interactions energy: -201.463 where: short stacking energy: -112.822 Base-Backbone interact. energy: -1.441 local terms energy: -98.835551 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -235.719225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.719225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.719225 (E_RNA) where: Base-Base interactions energy: -145.645 where: short stacking energy: -88.451 Base-Backbone interact. energy: -0.194 local terms energy: -89.880072 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -212.104408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.104408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.104408 (E_RNA) where: Base-Base interactions energy: -130.074 where: short stacking energy: -78.457 Base-Backbone interact. energy: 1.024 local terms energy: -83.054325 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -10.126 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -215.769011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.769011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.769011 (E_RNA) where: Base-Base interactions energy: -128.512 where: short stacking energy: -75.084 Base-Backbone interact. energy: -2.159 local terms energy: -85.098382 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -12.731 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -198.213163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.213163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.213163 (E_RNA) where: Base-Base interactions energy: -114.551 where: short stacking energy: -74.294 Base-Backbone interact. energy: 4.418 local terms energy: -88.079962 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -14.733 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -157.999922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.999922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.999922 (E_RNA) where: Base-Base interactions energy: -80.767 where: short stacking energy: -53.458 Base-Backbone interact. energy: 0.314 local terms energy: -77.546307 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -10.008 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -118.875134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.875134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.875134 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.037 local terms energy: -72.342303 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -116.636429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.636429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.636429 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.416 local terms energy: -68.319766 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -104.821286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.821286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.821286 (E_RNA) where: Base-Base interactions energy: -41.495 where: short stacking energy: -41.495 Base-Backbone interact. energy: 0.046 local terms energy: -63.371914 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -5.231 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -315.839925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.839925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.839925 (E_RNA) where: Base-Base interactions energy: -207.910 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.460 local terms energy: -107.469955 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -314.778759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.778759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.778759 (E_RNA) where: Base-Base interactions energy: -209.472 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.357 local terms energy: -104.949436 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -31.119 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: 60 Temperature: 1.000000 Total energy: -227.319780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.319780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.319780 (E_RNA) where: Base-Base interactions energy: -133.715 where: short stacking energy: -87.501 Base-Backbone interact. energy: -0.248 local terms energy: -93.356674 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -16.205 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: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -237.743584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.743584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.743584 (E_RNA) where: Base-Base interactions energy: -141.921 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.567 local terms energy: -95.255650 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -214.608601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.608601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.608601 (E_RNA) where: Base-Base interactions energy: -123.052 where: short stacking energy: -73.976 Base-Backbone interact. energy: -0.765 local terms energy: -90.791268 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -15.859 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -213.114191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.114191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.114191 (E_RNA) where: Base-Base interactions energy: -122.148 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.099 local terms energy: -90.867456 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -153.542230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.542230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.542230 (E_RNA) where: Base-Base interactions energy: -72.754 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.105 local terms energy: -80.683294 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -122.579600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.579600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.579600 (E_RNA) where: Base-Base interactions energy: -55.769 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.371 local terms energy: -66.439614 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -126.845552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.845552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.845552 (E_RNA) where: Base-Base interactions energy: -50.582 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.273 local terms energy: -75.990503 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -117.031292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.031292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.031292 (E_RNA) where: Base-Base interactions energy: -48.136 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.036 local terms energy: -68.858754 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -1.094 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -320.713672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.713672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.713672 (E_RNA) where: Base-Base interactions energy: -213.685 where: short stacking energy: -115.267 Base-Backbone interact. energy: -0.726 local terms energy: -106.302545 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -312.660358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.660358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.660358 (E_RNA) where: Base-Base interactions energy: -198.559 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.787 local terms energy: -113.314190 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -252.621063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.621063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.621063 (E_RNA) where: Base-Base interactions energy: -142.781 where: short stacking energy: -105.528 Base-Backbone interact. energy: -0.009 local terms energy: -109.831383 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -202.888206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.888206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.888206 (E_RNA) where: Base-Base interactions energy: -117.955 where: short stacking energy: -77.437 Base-Backbone interact. energy: 0.061 local terms energy: -84.994268 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -9.306 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -215.569532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.569532 (E_RNA) where: Base-Base interactions energy: -121.703 where: short stacking energy: -70.632 Base-Backbone interact. energy: -0.187 local terms energy: -93.680239 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -208.392440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.392440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392440 (E_RNA) where: Base-Base interactions energy: -120.951 where: short stacking energy: -76.663 Base-Backbone interact. energy: -0.109 local terms energy: -87.332669 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -142.221985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.221985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.221985 (E_RNA) where: Base-Base interactions energy: -63.762 where: short stacking energy: -59.455 Base-Backbone interact. energy: -1.199 local terms energy: -77.260140 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -9.081 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -136.891685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.891685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.891685 (E_RNA) where: Base-Base interactions energy: -56.148 where: short stacking energy: -56.148 Base-Backbone interact. energy: 0.053 local terms energy: -80.796634 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.682 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -121.884520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.884520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.884520 (E_RNA) where: Base-Base interactions energy: -49.206 where: short stacking energy: -49.206 Base-Backbone interact. energy: -0.055 local terms energy: -72.623483 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -112.087498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.087498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.087498 (E_RNA) where: Base-Base interactions energy: -49.921 where: short stacking energy: -39.129 Base-Backbone interact. energy: -0.069 local terms energy: -62.097718 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -314.969716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.969716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.969716 (E_RNA) where: Base-Base interactions energy: -200.906 where: short stacking energy: -115.186 Base-Backbone interact. energy: -1.753 local terms energy: -112.311633 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -310.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.720947 (E_RNA) where: Base-Base interactions energy: -210.270 where: short stacking energy: -119.210 Base-Backbone interact. energy: 0.994 local terms energy: -101.444704 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -256.025251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.025251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.025251 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -97.609 Base-Backbone interact. energy: -1.905 local terms energy: -103.544425 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -26.832 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -201.289094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.289094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.289094 (E_RNA) where: Base-Base interactions energy: -119.163 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.097 local terms energy: -82.028437 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -15.308 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -215.904902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.904902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.904902 (E_RNA) where: Base-Base interactions energy: -118.378 where: short stacking energy: -78.447 Base-Backbone interact. energy: -1.178 local terms energy: -96.349184 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -17.880 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -183.269039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.269039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.269039 (E_RNA) where: Base-Base interactions energy: -100.313 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.228 local terms energy: -82.728708 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -148.195375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.195375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.195375 (E_RNA) where: Base-Base interactions energy: -66.863 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.201 local terms energy: -81.131462 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -128.221723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.221723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.221723 (E_RNA) where: Base-Base interactions energy: -58.671 where: short stacking energy: -48.872 Base-Backbone interact. energy: 0.900 local terms energy: -70.450736 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -2.322 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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -119.327458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.327458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.327458 (E_RNA) where: Base-Base interactions energy: -51.580 where: short stacking energy: -51.580 Base-Backbone interact. energy: -0.169 local terms energy: -67.578636 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.593 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: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -136.807005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.807005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.807005 (E_RNA) where: Base-Base interactions energy: -79.322 where: short stacking energy: -37.111 Base-Backbone interact. energy: -1.402 local terms energy: -56.083072 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -324.245431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.245431 (E_RNA) where: Base-Base interactions energy: -219.713 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.009 local terms energy: -104.523078 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -28.695 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -306.895457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.895457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.895457 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.640 local terms energy: -114.232834 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -255.241163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.241163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.241163 (E_RNA) where: Base-Base interactions energy: -150.555 where: short stacking energy: -98.283 Base-Backbone interact. energy: -1.275 local terms energy: -103.411437 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -29.862 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -216.550553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.550553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.550553 (E_RNA) where: Base-Base interactions energy: -125.269 where: short stacking energy: -84.884 Base-Backbone interact. energy: -0.048 local terms energy: -91.233376 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -213.851063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.851063 (E_RNA) where: Base-Base interactions energy: -123.249 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.288 local terms energy: -90.314718 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -14.805 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -215.156376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.156376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.156376 (E_RNA) where: Base-Base interactions energy: -122.530 where: short stacking energy: -67.128 Base-Backbone interact. energy: -0.036 local terms energy: -92.591018 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -158.580659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.580659 (E_RNA) where: Base-Base interactions energy: -67.735 where: short stacking energy: -55.590 Base-Backbone interact. energy: -0.313 local terms energy: -90.532366 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -131.377774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.377774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.377774 (E_RNA) where: Base-Base interactions energy: -75.024 where: short stacking energy: -67.188 Base-Backbone interact. energy: -0.333 local terms energy: -56.020403 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -3.686 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -115.765422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.765422 (E_RNA) where: Base-Base interactions energy: -53.521 where: short stacking energy: -52.986 Base-Backbone interact. energy: -0.521 local terms energy: -61.723966 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -6.104 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -101.818411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.818411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.818411 (E_RNA) where: Base-Base interactions energy: -34.345 where: short stacking energy: -34.345 Base-Backbone interact. energy: -0.349 local terms energy: -67.123952 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -314.810321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.810321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.810321 (E_RNA) where: Base-Base interactions energy: -199.596 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.508 local terms energy: -114.706480 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -328.220814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.220814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.220814 (E_RNA) where: Base-Base interactions energy: -221.028 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.580 local terms energy: -106.612952 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -229.999559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.999559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.999559 (E_RNA) where: Base-Base interactions energy: -132.379 where: short stacking energy: -87.519 Base-Backbone interact. energy: -0.662 local terms energy: -96.958526 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -242.760814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.760814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.760814 (E_RNA) where: Base-Base interactions energy: -139.124 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.095 local terms energy: -103.541618 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -215.155138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.155138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.155138 (E_RNA) where: Base-Base interactions energy: -118.769 where: short stacking energy: -66.318 Base-Backbone interact. energy: -0.128 local terms energy: -96.258188 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -13.726 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -210.456800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.456800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.456800 (E_RNA) where: Base-Base interactions energy: -117.761 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.282 local terms energy: -92.414368 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -129.186514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.186514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.186514 (E_RNA) where: Base-Base interactions energy: -53.007 where: short stacking energy: -45.783 Base-Backbone interact. energy: -0.142 local terms energy: -76.037535 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -8.395 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -182.163338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.163338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.163338 (E_RNA) where: Base-Base interactions energy: -103.975 where: short stacking energy: -50.682 Base-Backbone interact. energy: -0.097 local terms energy: -78.091487 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -110.352599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.352599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.352599 (E_RNA) where: Base-Base interactions energy: -47.293 where: short stacking energy: -40.042 Base-Backbone interact. energy: 0.544 local terms energy: -63.604019 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -8.271 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: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -101.799091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.799091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.799091 (E_RNA) where: Base-Base interactions energy: -47.143 where: short stacking energy: -44.548 Base-Backbone interact. energy: -0.525 local terms energy: -54.131552 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: 5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -318.264411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.264411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.264411 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -116.207 Base-Backbone interact. energy: -0.003 local terms energy: -109.454539 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -312.548628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.548628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.548628 (E_RNA) where: Base-Base interactions energy: -207.304 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.727 local terms energy: -104.517319 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -230.210054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.210054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.210054 (E_RNA) where: Base-Base interactions energy: -139.840 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.049 local terms energy: -90.321384 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -222.284776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.284776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.284776 (E_RNA) where: Base-Base interactions energy: -136.087 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.382 local terms energy: -85.815898 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -12.374 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -206.979247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.979247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.979247 (E_RNA) where: Base-Base interactions energy: -120.441 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.202 local terms energy: -86.336172 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -15.215 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -216.980597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.980597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.980597 (E_RNA) where: Base-Base interactions energy: -127.848 where: short stacking energy: -87.211 Base-Backbone interact. energy: -0.005 local terms energy: -89.126890 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -139.647354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.647354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.647354 (E_RNA) where: Base-Base interactions energy: -63.472 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.065 local terms energy: -76.110673 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -210.844636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.844636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.844636 (E_RNA) where: Base-Base interactions energy: -124.461 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.097 local terms energy: -86.286849 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -20.267 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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -107.815264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.815264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.815264 (E_RNA) where: Base-Base interactions energy: -42.844 where: short stacking energy: -39.549 Base-Backbone interact. energy: -0.083 local terms energy: -64.888615 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: 6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -105.113198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.113198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.113198 (E_RNA) where: Base-Base interactions energy: -40.285 where: short stacking energy: -38.667 Base-Backbone interact. energy: 1.067 local terms energy: -65.895587 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -325.808807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.808807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.808807 (E_RNA) where: Base-Base interactions energy: -209.821 where: short stacking energy: -118.591 Base-Backbone interact. energy: -1.995 local terms energy: -113.993410 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -315.403542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.403542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.403542 (E_RNA) where: Base-Base interactions energy: -205.880 where: short stacking energy: -122.245 Base-Backbone interact. energy: -1.151 local terms energy: -108.372030 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -26.071 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -225.063507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.063507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.063507 (E_RNA) where: Base-Base interactions energy: -131.869 where: short stacking energy: -88.717 Base-Backbone interact. energy: -1.187 local terms energy: -92.007468 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -224.444703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.444703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.444703 (E_RNA) where: Base-Base interactions energy: -122.502 where: short stacking energy: -77.433 Base-Backbone interact. energy: 2.673 local terms energy: -104.615796 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -17.968 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: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -222.526896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.526896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.526896 (E_RNA) where: Base-Base interactions energy: -128.490 where: short stacking energy: -76.279 Base-Backbone interact. energy: -0.140 local terms energy: -93.897703 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -16.320 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: 66 Temperature: 1.150000 Total energy: -141.913101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.913101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.913101 (E_RNA) where: Base-Base interactions energy: -58.384 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.366 local terms energy: -83.162877 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -188.941892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.941892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.941892 (E_RNA) where: Base-Base interactions energy: -99.068 where: short stacking energy: -74.441 Base-Backbone interact. energy: -1.206 local terms energy: -88.668032 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -13.724 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: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -135.838820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.838820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.838820 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -58.712 Base-Backbone interact. energy: 0.101 local terms energy: -75.793701 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -111.218582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.218582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.218582 (E_RNA) where: Base-Base interactions energy: -52.927 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.386 local terms energy: -57.905423 where: bonds (distance) C4'-P energy: -9.454 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -111.499502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.499502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.499502 (E_RNA) where: Base-Base interactions energy: -44.441 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.169 local terms energy: -66.889513 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -319.857541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.857541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.857541 (E_RNA) where: Base-Base interactions energy: -208.853 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.591 local terms energy: -110.412660 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -310.384031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.384031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.384031 (E_RNA) where: Base-Base interactions energy: -196.826 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.296 local terms energy: -113.261552 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -237.766734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.766734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.766734 (E_RNA) where: Base-Base interactions energy: -139.301 where: short stacking energy: -102.931 Base-Backbone interact. energy: 2.678 local terms energy: -101.144284 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -213.726911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.726911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.726911 (E_RNA) where: Base-Base interactions energy: -126.926 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.314 local terms energy: -86.486077 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -217.004841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.004841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.004841 (E_RNA) where: Base-Base interactions energy: -123.899 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.806 local terms energy: -92.299684 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -208.615601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.615601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.615601 (E_RNA) where: Base-Base interactions energy: -124.700 where: short stacking energy: -73.930 Base-Backbone interact. energy: 0.546 local terms energy: -84.461618 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -15.132 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -135.574372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.574372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.574372 (E_RNA) where: Base-Base interactions energy: -64.598 where: short stacking energy: -62.321 Base-Backbone interact. energy: 0.481 local terms energy: -71.456777 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -11.174 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -164.344437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.344437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.344437 (E_RNA) where: Base-Base interactions energy: -84.220 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.360 local terms energy: -79.764578 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -120.183648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.183648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.183648 (E_RNA) where: Base-Base interactions energy: -50.350 where: short stacking energy: -50.887 Base-Backbone interact. energy: -0.337 local terms energy: -69.496851 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -113.902698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.902698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.902698 (E_RNA) where: Base-Base interactions energy: -44.735 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.117 local terms energy: -69.050619 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -317.181662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.181662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.181662 (E_RNA) where: Base-Base interactions energy: -201.274 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.897 local terms energy: -115.010686 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -312.800681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800681 (E_RNA) where: Base-Base interactions energy: -198.884 where: short stacking energy: -114.709 Base-Backbone interact. energy: -1.000 local terms energy: -112.916962 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -258.075267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.075267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.075267 (E_RNA) where: Base-Base interactions energy: -162.556 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.037 local terms energy: -95.481802 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -223.948613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.948613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.948613 (E_RNA) where: Base-Base interactions energy: -131.146 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.043 local terms energy: -92.758783 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -216.883434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.883434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.883434 (E_RNA) where: Base-Base interactions energy: -130.867 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.186 local terms energy: -85.830053 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -205.186633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.186633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.186633 (E_RNA) where: Base-Base interactions energy: -125.212 where: short stacking energy: -63.710 Base-Backbone interact. energy: -1.052 local terms energy: -78.922073 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -149.894262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.894262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.894262 (E_RNA) where: Base-Base interactions energy: -68.569 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.067 local terms energy: -81.258414 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -126.154944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.154944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.154944 (E_RNA) where: Base-Base interactions energy: -61.843 where: short stacking energy: -53.188 Base-Backbone interact. energy: -0.143 local terms energy: -64.168893 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -12.841 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -118.827897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.827897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.827897 (E_RNA) where: Base-Base interactions energy: -54.664 where: short stacking energy: -54.664 Base-Backbone interact. energy: 3.707 local terms energy: -67.870400 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -12.315 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -103.919652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.919652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.919652 (E_RNA) where: Base-Base interactions energy: -46.721 where: short stacking energy: -46.721 Base-Backbone interact. energy: 1.391 local terms energy: -58.589679 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -1.194 tors. eta vs tors. theta energy: -5.196 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: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -307.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.550798 (E_RNA) where: Base-Base interactions energy: -206.925 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.944 local terms energy: -99.681652 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -24.552 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -312.973553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.973553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.973553 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.589 local terms energy: -109.193928 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -26.680 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -246.167312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.167312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.167312 (E_RNA) where: Base-Base interactions energy: -145.686 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.230 local terms energy: -100.250965 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -194.952810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.952810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.952810 (E_RNA) where: Base-Base interactions energy: -106.733 where: short stacking energy: -70.162 Base-Backbone interact. energy: -0.238 local terms energy: -87.982526 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -216.609020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.609020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.609020 (E_RNA) where: Base-Base interactions energy: -122.168 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.051 local terms energy: -94.390112 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -201.359352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.359352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.359352 (E_RNA) where: Base-Base interactions energy: -126.217 where: short stacking energy: -60.996 Base-Backbone interact. energy: -0.400 local terms energy: -74.742019 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -7.830 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -138.242197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.242197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.242197 (E_RNA) where: Base-Base interactions energy: -59.205 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.250 local terms energy: -78.786707 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -13.721 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -121.296361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.296361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.296361 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.185 local terms energy: -75.776071 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -165.032729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.032729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.032729 (E_RNA) where: Base-Base interactions energy: -91.693 where: short stacking energy: -62.220 Base-Backbone interact. energy: -0.349 local terms energy: -72.990874 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -7.844 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -110.213418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.213418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.213418 (E_RNA) where: Base-Base interactions energy: -48.550 where: short stacking energy: -48.550 Base-Backbone interact. energy: -0.011 local terms energy: -61.652440 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -7.665 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -306.992911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.992911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.992911 (E_RNA) where: Base-Base interactions energy: -201.167 where: short stacking energy: -102.082 Base-Backbone interact. energy: -1.691 local terms energy: -104.134300 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -316.567460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.567460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.567460 (E_RNA) where: Base-Base interactions energy: -199.629 where: short stacking energy: -117.376 Base-Backbone interact. energy: -0.041 local terms energy: -116.897157 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -233.575805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.575805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.575805 (E_RNA) where: Base-Base interactions energy: -136.076 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.290 local terms energy: -97.209076 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -20.244 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -224.660068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.660068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.660068 (E_RNA) where: Base-Base interactions energy: -129.520 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.908 local terms energy: -94.232177 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -17.183 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: 70 Temperature: 1.100000 Total energy: -237.914298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.914298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.914298 (E_RNA) where: Base-Base interactions energy: -142.392 where: short stacking energy: -84.453 Base-Backbone interact. energy: -0.110 local terms energy: -95.411805 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -214.284364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.284364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.284364 (E_RNA) where: Base-Base interactions energy: -124.174 where: short stacking energy: -77.398 Base-Backbone interact. energy: -0.524 local terms energy: -89.585524 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -162.825915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.825915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.825915 (E_RNA) where: Base-Base interactions energy: -85.406 where: short stacking energy: -71.569 Base-Backbone interact. energy: -0.317 local terms energy: -77.102599 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -144.841475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.841475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.841475 (E_RNA) where: Base-Base interactions energy: -65.955 where: short stacking energy: -42.424 Base-Backbone interact. energy: 0.579 local terms energy: -79.465367 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.295 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -121.950828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.950828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.950828 (E_RNA) where: Base-Base interactions energy: -47.656 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.185 local terms energy: -74.110013 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -110.864199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.864199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.864199 (E_RNA) where: Base-Base interactions energy: -42.622 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.567 local terms energy: -67.675562 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: 2.200 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -308.347220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.347220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.347220 (E_RNA) where: Base-Base interactions energy: -197.042 where: short stacking energy: -101.215 Base-Backbone interact. energy: -1.094 local terms energy: -110.211262 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -324.436001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.436001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.436001 (E_RNA) where: Base-Base interactions energy: -208.800 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.984 local terms energy: -114.651932 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -239.398410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.398410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.398410 (E_RNA) where: Base-Base interactions energy: -137.413 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.161 local terms energy: -101.824283 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -230.671979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.671979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671979 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -92.067 Base-Backbone interact. energy: 1.547 local terms energy: -86.825530 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -251.375348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.375348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.375348 (E_RNA) where: Base-Base interactions energy: -155.805 where: short stacking energy: -90.595 Base-Backbone interact. energy: -0.607 local terms energy: -94.964130 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -199.087494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.087494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.087494 (E_RNA) where: Base-Base interactions energy: -120.811 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.460 local terms energy: -77.817018 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -165.329193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.329193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.329193 (E_RNA) where: Base-Base interactions energy: -84.736 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.049 local terms energy: -80.544318 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -9.497 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -134.115047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.115047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.115047 (E_RNA) where: Base-Base interactions energy: -56.480 where: short stacking energy: -54.410 Base-Backbone interact. energy: 0.026 local terms energy: -77.661161 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -113.204847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.204847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.204847 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -41.669 Base-Backbone interact. energy: 0.266 local terms energy: -71.612211 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -104.626901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.626901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.626901 (E_RNA) where: Base-Base interactions energy: -35.489 where: short stacking energy: -33.743 Base-Backbone interact. energy: -0.758 local terms energy: -68.380188 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -7.777 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -320.533210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.533210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.533210 (E_RNA) where: Base-Base interactions energy: -200.129 where: short stacking energy: -115.283 Base-Backbone interact. energy: -2.105 local terms energy: -118.299000 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -302.217358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.217358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.217358 (E_RNA) where: Base-Base interactions energy: -198.143 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.712 local terms energy: -103.362425 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -226.547062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.547062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.547062 (E_RNA) where: Base-Base interactions energy: -130.902 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.168 local terms energy: -95.476824 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -238.962372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.962372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.962372 (E_RNA) where: Base-Base interactions energy: -140.137 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.251 local terms energy: -98.574366 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -275.295732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.295732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.295732 (E_RNA) where: Base-Base interactions energy: -176.968 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.915 local terms energy: -97.412722 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -210.645579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.645579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.645579 (E_RNA) where: Base-Base interactions energy: -131.560 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.032 local terms energy: -79.053903 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -139.720425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.720425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.720425 (E_RNA) where: Base-Base interactions energy: -58.634 where: short stacking energy: -45.982 Base-Backbone interact. energy: -0.477 local terms energy: -80.609026 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -160.456102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.456102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.456102 (E_RNA) where: Base-Base interactions energy: -79.607 where: short stacking energy: -63.869 Base-Backbone interact. energy: -0.309 local terms energy: -80.540541 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -117.168775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.168775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.168775 (E_RNA) where: Base-Base interactions energy: -49.450 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.113 local terms energy: -67.605519 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -119.433456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.433456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.433456 (E_RNA) where: Base-Base interactions energy: -50.408 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.072 local terms energy: -68.953901 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -318.591794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.591794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.591794 (E_RNA) where: Base-Base interactions energy: -202.391 where: short stacking energy: -117.996 Base-Backbone interact. energy: -1.475 local terms energy: -114.725894 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -320.599138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.599138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.599138 (E_RNA) where: Base-Base interactions energy: -204.730 where: short stacking energy: -119.804 Base-Backbone interact. energy: -1.020 local terms energy: -114.848740 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -234.032379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.032379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.032379 (E_RNA) where: Base-Base interactions energy: -137.655 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.129 local terms energy: -96.248665 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -296.654607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.654607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.654607 (E_RNA) where: Base-Base interactions energy: -189.249 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.741 local terms energy: -106.664716 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -210.105578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.105578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.105578 (E_RNA) where: Base-Base interactions energy: -126.047 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.031 local terms energy: -84.027797 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -205.816481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.816481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.816481 (E_RNA) where: Base-Base interactions energy: -122.183 where: short stacking energy: -62.011 Base-Backbone interact. energy: -0.187 local terms energy: -83.446261 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -131.074854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.074854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.074854 (E_RNA) where: Base-Base interactions energy: -57.998 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.108 local terms energy: -72.968140 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -7.478 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: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -144.936667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.936667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.936667 (E_RNA) where: Base-Base interactions energy: -81.744 where: short stacking energy: -45.133 Base-Backbone interact. energy: 3.688 local terms energy: -66.880880 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -123.069845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.069845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.069845 (E_RNA) where: Base-Base interactions energy: -46.902 where: short stacking energy: -46.297 Base-Backbone interact. energy: 0.830 local terms energy: -76.997467 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -121.030724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.030724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.030724 (E_RNA) where: Base-Base interactions energy: -55.436 where: short stacking energy: -53.590 Base-Backbone interact. energy: -0.155 local terms energy: -65.439496 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -325.008912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.008912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.008912 (E_RNA) where: Base-Base interactions energy: -211.209 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.439 local terms energy: -113.360832 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -313.066926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.066926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.066926 (E_RNA) where: Base-Base interactions energy: -197.931 where: short stacking energy: -112.382 Base-Backbone interact. energy: 0.599 local terms energy: -115.735110 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -305.781933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.781933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.781933 (E_RNA) where: Base-Base interactions energy: -197.996 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.230 local terms energy: -107.555580 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -218.225806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.225806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225806 (E_RNA) where: Base-Base interactions energy: -129.104 where: short stacking energy: -81.523 Base-Backbone interact. energy: -0.328 local terms energy: -88.793770 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -240.144908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.144908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.144908 (E_RNA) where: Base-Base interactions energy: -142.136 where: short stacking energy: -82.035 Base-Backbone interact. energy: -0.692 local terms energy: -97.317116 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -216.532810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.532810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.532810 (E_RNA) where: Base-Base interactions energy: -128.866 where: short stacking energy: -85.424 Base-Backbone interact. energy: -0.111 local terms energy: -87.555683 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -176.644027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.644027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.644027 (E_RNA) where: Base-Base interactions energy: -107.210 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.058 local terms energy: -69.375437 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -10.569 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: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -114.204917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.204917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.204917 (E_RNA) where: Base-Base interactions energy: -46.567 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.282 local terms energy: -67.356374 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -146.848915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.848915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.848915 (E_RNA) where: Base-Base interactions energy: -58.383 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.251 local terms energy: -88.215022 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -16.929 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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -113.782558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.782558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.782558 (E_RNA) where: Base-Base interactions energy: -47.184 where: short stacking energy: -40.655 Base-Backbone interact. energy: -0.256 local terms energy: -66.342963 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: 0.653 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -311.805578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.805578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.805578 (E_RNA) where: Base-Base interactions energy: -205.839 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.176 local terms energy: -105.790445 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -308.472393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.472393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.472393 (E_RNA) where: Base-Base interactions energy: -208.940 where: short stacking energy: -112.900 Base-Backbone interact. energy: -2.186 local terms energy: -97.346157 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -303.822308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.822308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.822308 (E_RNA) where: Base-Base interactions energy: -199.832 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.257 local terms energy: -103.733344 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -243.429206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.429206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.429206 (E_RNA) where: Base-Base interactions energy: -148.485 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.124 local terms energy: -94.821020 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -18.271 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -226.952277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.952277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.952277 (E_RNA) where: Base-Base interactions energy: -135.765 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.735 local terms energy: -90.452613 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -16.676 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -213.320664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.320664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.320664 (E_RNA) where: Base-Base interactions energy: -131.399 where: short stacking energy: -73.779 Base-Backbone interact. energy: 2.266 local terms energy: -84.187864 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -186.621651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.621651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.621651 (E_RNA) where: Base-Base interactions energy: -113.160 where: short stacking energy: -73.772 Base-Backbone interact. energy: -0.128 local terms energy: -73.333622 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -168.753558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.753558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.753558 (E_RNA) where: Base-Base interactions energy: -83.705 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.101 local terms energy: -84.947487 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -114.449388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.449388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.449388 (E_RNA) where: Base-Base interactions energy: -43.858 where: short stacking energy: -39.609 Base-Backbone interact. energy: -0.480 local terms energy: -70.111174 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -6.881 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -120.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.489699 (E_RNA) where: Base-Base interactions energy: -54.912 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.266 local terms energy: -65.311653 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -318.615171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.615171 (E_RNA) where: Base-Base interactions energy: -203.392 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.435 local terms energy: -114.787583 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -315.732508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.732508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.732508 (E_RNA) where: Base-Base interactions energy: -204.307 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.867 local terms energy: -110.558806 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -28.938 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -298.673615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.673615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.673615 (E_RNA) where: Base-Base interactions energy: -193.146 where: short stacking energy: -100.210 Base-Backbone interact. energy: -0.513 local terms energy: -105.014704 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -249.081513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.081513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.081513 (E_RNA) where: Base-Base interactions energy: -150.949 where: short stacking energy: -96.684 Base-Backbone interact. energy: -1.368 local terms energy: -96.765111 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -210.309713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.309713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.309713 (E_RNA) where: Base-Base interactions energy: -117.365 where: short stacking energy: -65.982 Base-Backbone interact. energy: 0.573 local terms energy: -93.518324 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.050 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: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -211.160307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.160307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.160307 (E_RNA) where: Base-Base interactions energy: -120.184 where: short stacking energy: -71.282 Base-Backbone interact. energy: -1.346 local terms energy: -89.630795 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -137.903710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.903710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.903710 (E_RNA) where: Base-Base interactions energy: -64.844 where: short stacking energy: -60.008 Base-Backbone interact. energy: -0.124 local terms energy: -72.936267 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -9.189 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -131.702240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.702240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.702240 (E_RNA) where: Base-Base interactions energy: -57.725 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.485 local terms energy: -73.492225 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -6.128 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -113.119733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.119733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.119733 (E_RNA) where: Base-Base interactions energy: -51.966 where: short stacking energy: -48.770 Base-Backbone interact. energy: -0.168 local terms energy: -60.985321 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -125.543181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.543181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.543181 (E_RNA) where: Base-Base interactions energy: -57.448 where: short stacking energy: -57.448 Base-Backbone interact. energy: 2.422 local terms energy: -70.516631 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -313.401949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.401949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.401949 (E_RNA) where: Base-Base interactions energy: -202.217 where: short stacking energy: -106.526 Base-Backbone interact. energy: -1.401 local terms energy: -109.783781 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -322.458914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458914 (E_RNA) where: Base-Base interactions energy: -208.741 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.219 local terms energy: -113.498869 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -305.996992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.996992 (E_RNA) where: Base-Base interactions energy: -204.812 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.287 local terms energy: -100.897837 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -222.761428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.761428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.761428 (E_RNA) where: Base-Base interactions energy: -129.975 where: short stacking energy: -88.062 Base-Backbone interact. energy: -0.796 local terms energy: -91.989745 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -247.251653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.251653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.251653 (E_RNA) where: Base-Base interactions energy: -152.754 where: short stacking energy: -96.534 Base-Backbone interact. energy: -0.006 local terms energy: -94.491588 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -216.873234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.873234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.873234 (E_RNA) where: Base-Base interactions energy: -130.124 where: short stacking energy: -72.703 Base-Backbone interact. energy: -0.788 local terms energy: -85.961614 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -138.833855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.833855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.833855 (E_RNA) where: Base-Base interactions energy: -56.993 where: short stacking energy: -56.437 Base-Backbone interact. energy: -0.081 local terms energy: -81.759108 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -121.652968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.652968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.652968 (E_RNA) where: Base-Base interactions energy: -46.334 where: short stacking energy: -45.711 Base-Backbone interact. energy: -0.007 local terms energy: -75.311709 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -12.688 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: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -117.198427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.198427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.198427 (E_RNA) where: Base-Base interactions energy: -52.854 where: short stacking energy: -52.854 Base-Backbone interact. energy: -0.206 local terms energy: -64.138418 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -125.734255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.734255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.734255 (E_RNA) where: Base-Base interactions energy: -66.671 where: short stacking energy: -31.266 Base-Backbone interact. energy: 1.286 local terms energy: -60.349408 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -316.974879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.974879 (E_RNA) where: Base-Base interactions energy: -204.764 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.217 local terms energy: -111.993820 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -304.972304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.972304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.972304 (E_RNA) where: Base-Base interactions energy: -196.580 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.856 local terms energy: -107.536234 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -30.375 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -302.334651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.334651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.334651 (E_RNA) where: Base-Base interactions energy: -199.038 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.115 local terms energy: -103.181549 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -203.865441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.865441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.865441 (E_RNA) where: Base-Base interactions energy: -120.261 where: short stacking energy: -84.540 Base-Backbone interact. energy: -0.020 local terms energy: -83.584391 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -224.200444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.200444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.200444 (E_RNA) where: Base-Base interactions energy: -144.383 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.475 local terms energy: -79.342370 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -190.778715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.778715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.778715 (E_RNA) where: Base-Base interactions energy: -106.303 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.036 local terms energy: -84.439214 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -156.426595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.426595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.426595 (E_RNA) where: Base-Base interactions energy: -83.992 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.129 local terms energy: -72.305911 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -129.158696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.158696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.158696 (E_RNA) where: Base-Base interactions energy: -58.694 where: short stacking energy: -54.929 Base-Backbone interact. energy: -0.196 local terms energy: -70.268712 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -122.624631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.624631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.624631 (E_RNA) where: Base-Base interactions energy: -60.826 where: short stacking energy: -56.328 Base-Backbone interact. energy: -0.109 local terms energy: -61.689529 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -120.820595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.820595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.820595 (E_RNA) where: Base-Base interactions energy: -42.844 where: short stacking energy: -42.844 Base-Backbone interact. energy: -0.019 local terms energy: -77.957749 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -329.578582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.578582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.578582 (E_RNA) where: Base-Base interactions energy: -220.824 where: short stacking energy: -128.511 Base-Backbone interact. energy: -0.870 local terms energy: -107.884790 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -309.371835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.371835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.371835 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.617 local terms energy: -107.782339 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -300.957731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.957731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.957731 (E_RNA) where: Base-Base interactions energy: -197.392 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.391 local terms energy: -103.174327 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -234.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579605 (E_RNA) where: Base-Base interactions energy: -141.994 where: short stacking energy: -89.763 Base-Backbone interact. energy: -0.584 local terms energy: -92.002222 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -207.168165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.168165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.168165 (E_RNA) where: Base-Base interactions energy: -115.551 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.046 local terms energy: -91.570727 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -177.200363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.200363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.200363 (E_RNA) where: Base-Base interactions energy: -99.491 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.027 local terms energy: -77.682613 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -173.008259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.008259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.008259 (E_RNA) where: Base-Base interactions energy: -104.730 where: short stacking energy: -65.094 Base-Backbone interact. energy: -0.367 local terms energy: -67.911532 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -122.647599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.647599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.647599 (E_RNA) where: Base-Base interactions energy: -53.908 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.189 local terms energy: -68.549901 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -124.386379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.386379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.386379 (E_RNA) where: Base-Base interactions energy: -54.128 where: short stacking energy: -55.828 Base-Backbone interact. energy: -0.106 local terms energy: -70.152315 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -116.413915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.413915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.413915 (E_RNA) where: Base-Base interactions energy: -49.353 where: short stacking energy: -49.353 Base-Backbone interact. energy: -0.044 local terms energy: -67.016541 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -320.075868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.075868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.075868 (E_RNA) where: Base-Base interactions energy: -210.262 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.083 local terms energy: -109.730629 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -312.524365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.524365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.524365 (E_RNA) where: Base-Base interactions energy: -205.414 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.023 local terms energy: -107.087534 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -308.300667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.300667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.300667 (E_RNA) where: Base-Base interactions energy: -196.609 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.286 local terms energy: -111.405071 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -250.692207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.692207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.692207 (E_RNA) where: Base-Base interactions energy: -150.622 where: short stacking energy: -93.640 Base-Backbone interact. energy: -0.978 local terms energy: -99.092004 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -22.187 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -203.779981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.779981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.779981 (E_RNA) where: Base-Base interactions energy: -110.898 where: short stacking energy: -70.458 Base-Backbone interact. energy: -1.081 local terms energy: -91.800689 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -189.024081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.024081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.024081 (E_RNA) where: Base-Base interactions energy: -103.508 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.157 local terms energy: -85.358891 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -14.091 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: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -185.368671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.368671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.368671 (E_RNA) where: Base-Base interactions energy: -99.951 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.453 local terms energy: -84.964809 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.135 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -133.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.621173 (E_RNA) where: Base-Base interactions energy: -55.636 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.015 local terms energy: -77.970145 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -139.001205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.001205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.001205 (E_RNA) where: Base-Base interactions energy: -70.641 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.155 local terms energy: -68.205761 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -8.918 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -110.469135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.469135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.469135 (E_RNA) where: Base-Base interactions energy: -54.834 where: short stacking energy: -43.542 Base-Backbone interact. energy: -0.540 local terms energy: -55.095473 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -6.373 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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -312.192911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.192911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.192911 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.468 local terms energy: -111.044095 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -32.165 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -304.358087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.358087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.358087 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -114.548 Base-Backbone interact. energy: -1.941 local terms energy: -101.698620 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -28.362 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -302.659537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.659537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.659537 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.003 local terms energy: -112.910229 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -27.934 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -219.096765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.096765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.096765 (E_RNA) where: Base-Base interactions energy: -128.720 where: short stacking energy: -84.921 Base-Backbone interact. energy: -1.449 local terms energy: -88.928366 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -233.419692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.419692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.419692 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -77.852 Base-Backbone interact. energy: 0.235 local terms energy: -97.372979 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -14.395 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: 81 Temperature: 1.150000 Total energy: -214.050338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.050338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.050338 (E_RNA) where: Base-Base interactions energy: -124.208 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.026 local terms energy: -89.816171 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -15.676 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -188.912285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.912285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.912285 (E_RNA) where: Base-Base interactions energy: -100.336 where: short stacking energy: -62.951 Base-Backbone interact. energy: -0.216 local terms energy: -88.360220 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -136.050074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.050074 (E_RNA) where: Base-Base interactions energy: -56.987 where: short stacking energy: -41.332 Base-Backbone interact. energy: 0.284 local terms energy: -79.347019 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -5.156 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -14.256 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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -126.450843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.450843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.450843 (E_RNA) where: Base-Base interactions energy: -58.345 where: short stacking energy: -58.345 Base-Backbone interact. energy: 0.715 local terms energy: -68.820903 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -116.351352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.351352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.351352 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.116 local terms energy: -62.942860 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.847 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: 82 Temperature: 0.900000 Total energy: -320.075934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.075934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.075934 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.099 local terms energy: -114.669782 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -313.562880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.562880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.562880 (E_RNA) where: Base-Base interactions energy: -208.648 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.015 local terms energy: -104.899841 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -298.981455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.981455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.981455 (E_RNA) where: Base-Base interactions energy: -210.002 where: short stacking energy: -111.342 Base-Backbone interact. energy: -1.680 local terms energy: -87.300044 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -227.212905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.212905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.212905 (E_RNA) where: Base-Base interactions energy: -139.127 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.025 local terms energy: -88.060930 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -208.100544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.100544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.100544 (E_RNA) where: Base-Base interactions energy: -127.553 where: short stacking energy: -78.213 Base-Backbone interact. energy: -1.684 local terms energy: -78.863563 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -233.802524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.802524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.802524 (E_RNA) where: Base-Base interactions energy: -141.848 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.340 local terms energy: -91.613995 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -172.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.754780 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -60.213 Base-Backbone interact. energy: -0.016 local terms energy: -75.110124 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -126.172385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.172385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.172385 (E_RNA) where: Base-Base interactions energy: -62.272 where: short stacking energy: -53.019 Base-Backbone interact. energy: 0.423 local terms energy: -64.323186 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -125.748177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.748177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.748177 (E_RNA) where: Base-Base interactions energy: -52.158 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.359 local terms energy: -73.230841 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.735 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -110.250503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.250503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.250503 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -42.950 Base-Backbone interact. energy: 1.153 local terms energy: -65.613000 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -325.694215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.694215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.694215 (E_RNA) where: Base-Base interactions energy: -209.583 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.008 local terms energy: -116.102633 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -34.577 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: 83 Temperature: 0.950000 Total energy: -307.500385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.500385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.500385 (E_RNA) where: Base-Base interactions energy: -195.114 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.656 local terms energy: -111.730672 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -32.406 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -307.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.069635 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -106.341 Base-Backbone interact. energy: -1.699 local terms energy: -109.629184 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -29.533 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -228.423253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.423253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.423253 (E_RNA) where: Base-Base interactions energy: -134.937 where: short stacking energy: -84.058 Base-Backbone interact. energy: -0.061 local terms energy: -93.424353 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -222.698978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.698978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.698978 (E_RNA) where: Base-Base interactions energy: -137.147 where: short stacking energy: -81.942 Base-Backbone interact. energy: -0.406 local terms energy: -85.145576 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -13.604 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -222.284571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.284571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.284571 (E_RNA) where: Base-Base interactions energy: -132.053 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.183 local terms energy: -90.048876 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -14.866 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -188.601781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.601781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.601781 (E_RNA) where: Base-Base interactions energy: -106.816 where: short stacking energy: -76.449 Base-Backbone interact. energy: -1.121 local terms energy: -80.664628 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -127.540771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.540771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.540771 (E_RNA) where: Base-Base interactions energy: -51.628 where: short stacking energy: -50.012 Base-Backbone interact. energy: 0.105 local terms energy: -76.017221 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -135.704054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.704054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.704054 (E_RNA) where: Base-Base interactions energy: -65.923 where: short stacking energy: -66.223 Base-Backbone interact. energy: -0.080 local terms energy: -69.701010 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -7.667 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -106.212631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.212631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.212631 (E_RNA) where: Base-Base interactions energy: -29.466 where: short stacking energy: -23.495 Base-Backbone interact. energy: 1.034 local terms energy: -77.780172 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -317.636114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.636114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.636114 (E_RNA) where: Base-Base interactions energy: -200.807 where: short stacking energy: -112.662 Base-Backbone interact. energy: -0.362 local terms energy: -116.467425 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -308.725939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.725939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.725939 (E_RNA) where: Base-Base interactions energy: -195.947 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.801 local terms energy: -111.977561 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -30.579 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -298.509778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.509778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.509778 (E_RNA) where: Base-Base interactions energy: -191.869 where: short stacking energy: -105.972 Base-Backbone interact. energy: -0.587 local terms energy: -106.054183 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -238.537193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.537193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.537193 (E_RNA) where: Base-Base interactions energy: -151.817 where: short stacking energy: -94.047 Base-Backbone interact. energy: -0.055 local terms energy: -86.664889 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -22.977 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: 84 Temperature: 1.100000 Total energy: -231.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.039865 (E_RNA) where: Base-Base interactions energy: -145.245 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.519 local terms energy: -85.276016 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -12.435 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -217.174168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.174168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.174168 (E_RNA) where: Base-Base interactions energy: -133.451 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.312 local terms energy: -83.410943 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -120.270724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.270724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.270724 (E_RNA) where: Base-Base interactions energy: -49.878 where: short stacking energy: -31.450 Base-Backbone interact. energy: -0.523 local terms energy: -69.868955 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: 3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -190.498991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.498991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.498991 (E_RNA) where: Base-Base interactions energy: -111.785 where: short stacking energy: -72.043 Base-Backbone interact. energy: -0.210 local terms energy: -78.504277 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -113.122900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.122900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.122900 (E_RNA) where: Base-Base interactions energy: -53.052 where: short stacking energy: -50.447 Base-Backbone interact. energy: 0.647 local terms energy: -60.717487 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -7.125 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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -110.272660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.272660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.272660 (E_RNA) where: Base-Base interactions energy: -45.680 where: short stacking energy: -43.529 Base-Backbone interact. energy: 1.370 local terms energy: -65.963292 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -321.451089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.451089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.451089 (E_RNA) where: Base-Base interactions energy: -207.963 where: short stacking energy: -116.926 Base-Backbone interact. energy: 0.475 local terms energy: -113.963727 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -33.580 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -312.926540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.926540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.926540 (E_RNA) where: Base-Base interactions energy: -207.353 where: short stacking energy: -119.580 Base-Backbone interact. energy: -1.134 local terms energy: -104.439335 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -292.507900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.507900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.507900 (E_RNA) where: Base-Base interactions energy: -188.120 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.264 local terms energy: -104.123464 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -233.591248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.591248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.591248 (E_RNA) where: Base-Base interactions energy: -134.629 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.272 local terms energy: -98.690706 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -217.707923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.707923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.707923 (E_RNA) where: Base-Base interactions energy: -128.940 where: short stacking energy: -74.944 Base-Backbone interact. energy: -0.128 local terms energy: -88.639743 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -209.132193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.132193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.132193 (E_RNA) where: Base-Base interactions energy: -119.578 where: short stacking energy: -72.072 Base-Backbone interact. energy: -0.533 local terms energy: -89.021795 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -138.450123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.450123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.450123 (E_RNA) where: Base-Base interactions energy: -71.715 where: short stacking energy: -63.933 Base-Backbone interact. energy: -0.460 local terms energy: -66.274977 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -163.476809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.476809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.476809 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -58.535 Base-Backbone interact. energy: 1.031 local terms energy: -80.539403 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -13.616 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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -121.846809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.846809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.846809 (E_RNA) where: Base-Base interactions energy: -46.989 where: short stacking energy: -42.323 Base-Backbone interact. energy: -0.790 local terms energy: -74.068139 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -7.320 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: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -105.017451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.017451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.017451 (E_RNA) where: Base-Base interactions energy: -47.399 where: short stacking energy: -47.399 Base-Backbone interact. energy: 1.056 local terms energy: -58.674037 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -319.754807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.754807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.754807 (E_RNA) where: Base-Base interactions energy: -202.849 where: short stacking energy: -116.278 Base-Backbone interact. energy: -1.362 local terms energy: -115.544087 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -313.101542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.101542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.101542 (E_RNA) where: Base-Base interactions energy: -205.378 where: short stacking energy: -107.205 Base-Backbone interact. energy: -0.793 local terms energy: -106.930510 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -314.501764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.501764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.501764 (E_RNA) where: Base-Base interactions energy: -207.379 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.276 local terms energy: -106.846675 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -242.924097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.924097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.924097 (E_RNA) where: Base-Base interactions energy: -143.784 where: short stacking energy: -89.623 Base-Backbone interact. energy: -1.612 local terms energy: -97.528303 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -222.976791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.976791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.976791 (E_RNA) where: Base-Base interactions energy: -130.232 where: short stacking energy: -86.770 Base-Backbone interact. energy: -0.081 local terms energy: -92.663924 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -208.730360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.730360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.730360 (E_RNA) where: Base-Base interactions energy: -124.869 where: short stacking energy: -78.695 Base-Backbone interact. energy: 0.114 local terms energy: -83.975248 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -16.755 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -155.768520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.768520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.768520 (E_RNA) where: Base-Base interactions energy: -81.046 where: short stacking energy: -60.237 Base-Backbone interact. energy: 3.501 local terms energy: -78.223171 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -133.371621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.371621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.371621 (E_RNA) where: Base-Base interactions energy: -58.097 where: short stacking energy: -56.587 Base-Backbone interact. energy: 3.258 local terms energy: -78.532648 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -9.995 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: 86 Temperature: 1.300000 Total energy: -119.448083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.448083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.448083 (E_RNA) where: Base-Base interactions energy: -46.153 where: short stacking energy: -44.763 Base-Backbone interact. energy: -0.191 local terms energy: -73.104154 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -109.081465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.081465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.081465 (E_RNA) where: Base-Base interactions energy: -28.411 where: short stacking energy: -28.711 Base-Backbone interact. energy: -0.577 local terms energy: -80.093161 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -14.530 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -314.123738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.123738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.123738 (E_RNA) where: Base-Base interactions energy: -198.883 where: short stacking energy: -111.462 Base-Backbone interact. energy: -1.186 local terms energy: -114.054571 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -307.531017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.531017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.531017 (E_RNA) where: Base-Base interactions energy: -201.490 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.119 local terms energy: -105.922120 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -315.950485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.950485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.950485 (E_RNA) where: Base-Base interactions energy: -205.226 where: short stacking energy: -116.747 Base-Backbone interact. energy: -2.291 local terms energy: -108.433373 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -251.771626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.771626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.771626 (E_RNA) where: Base-Base interactions energy: -156.726 where: short stacking energy: -95.388 Base-Backbone interact. energy: 0.739 local terms energy: -95.785328 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -18.513 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: 87 Temperature: 1.100000 Total energy: -241.426204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.426204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.426204 (E_RNA) where: Base-Base interactions energy: -143.002 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.068 local terms energy: -98.356426 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -204.292866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.292866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.292866 (E_RNA) where: Base-Base interactions energy: -120.962 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.903 local terms energy: -82.428521 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -15.239 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -142.754032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.754032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.754032 (E_RNA) where: Base-Base interactions energy: -68.524 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.006 local terms energy: -74.224442 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -13.069 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -122.516828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.516828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.516828 (E_RNA) where: Base-Base interactions energy: -45.890 where: short stacking energy: -45.890 Base-Backbone interact. energy: -0.293 local terms energy: -76.333721 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -12.610 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -116.600739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.600739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.600739 (E_RNA) where: Base-Base interactions energy: -47.003 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.526 local terms energy: -69.072509 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -119.623298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.623298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.623298 (E_RNA) where: Base-Base interactions energy: -51.072 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.883 local terms energy: -67.667510 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -14.945 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: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -316.989586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.989586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.989586 (E_RNA) where: Base-Base interactions energy: -199.936 where: short stacking energy: -106.341 Base-Backbone interact. energy: -1.765 local terms energy: -115.288175 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -28.858 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -311.033063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.033063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.033063 (E_RNA) where: Base-Base interactions energy: -196.187 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.001 local terms energy: -114.844975 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -312.173188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.173188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.173188 (E_RNA) where: Base-Base interactions energy: -201.560 where: short stacking energy: -113.016 Base-Backbone interact. energy: -1.735 local terms energy: -108.877832 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -255.000220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.000220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000220 (E_RNA) where: Base-Base interactions energy: -156.967 where: short stacking energy: -101.480 Base-Backbone interact. energy: -0.092 local terms energy: -97.941489 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -213.724495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.724495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.724495 (E_RNA) where: Base-Base interactions energy: -122.170 where: short stacking energy: -78.784 Base-Backbone interact. energy: 0.371 local terms energy: -91.925419 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -184.715758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.715758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.715758 (E_RNA) where: Base-Base interactions energy: -99.271 where: short stacking energy: -58.594 Base-Backbone interact. energy: -1.010 local terms energy: -84.434993 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -128.273926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.273926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.273926 (E_RNA) where: Base-Base interactions energy: -59.556 where: short stacking energy: -59.556 Base-Backbone interact. energy: -0.172 local terms energy: -68.546006 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -135.865520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.865520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.865520 (E_RNA) where: Base-Base interactions energy: -56.626 where: short stacking energy: -50.803 Base-Backbone interact. energy: -0.103 local terms energy: -79.136463 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -117.854570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.854570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.854570 (E_RNA) where: Base-Base interactions energy: -55.276 where: short stacking energy: -47.657 Base-Backbone interact. energy: -0.234 local terms energy: -62.344477 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -123.064891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.064891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.064891 (E_RNA) where: Base-Base interactions energy: -48.599 where: short stacking energy: -43.936 Base-Backbone interact. energy: -0.082 local terms energy: -74.384218 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -311.137887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.137887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.137887 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -110.279 Base-Backbone interact. energy: -0.589 local terms energy: -110.609594 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -30.483 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: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -324.055124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.055124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.055124 (E_RNA) where: Base-Base interactions energy: -213.647 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.781 local terms energy: -109.627925 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -306.085666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.085666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.085666 (E_RNA) where: Base-Base interactions energy: -198.607 where: short stacking energy: -114.046 Base-Backbone interact. energy: -1.041 local terms energy: -106.438188 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -244.413669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.413669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.413669 (E_RNA) where: Base-Base interactions energy: -151.038 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.114 local terms energy: -93.261611 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -209.814960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.814960 (E_RNA) where: Base-Base interactions energy: -124.939 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.050 local terms energy: -84.825890 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -205.658806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.658806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.658806 (E_RNA) where: Base-Base interactions energy: -120.114 where: short stacking energy: -69.253 Base-Backbone interact. energy: -0.498 local terms energy: -85.046722 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -145.161999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.161999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.161999 (E_RNA) where: Base-Base interactions energy: -78.308 where: short stacking energy: -55.876 Base-Backbone interact. energy: -0.208 local terms energy: -66.645991 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -12.844 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -139.156493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.156493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.156493 (E_RNA) where: Base-Base interactions energy: -61.848 where: short stacking energy: -61.848 Base-Backbone interact. energy: 2.249 local terms energy: -79.557257 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -120.008097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.008097 (E_RNA) where: Base-Base interactions energy: -41.842 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.123 local terms energy: -78.043088 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -115.460697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.460697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.460697 (E_RNA) where: Base-Base interactions energy: -48.843 where: short stacking energy: -47.430 Base-Backbone interact. energy: -0.180 local terms energy: -66.437794 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -9.883 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: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -329.857222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.857222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.857222 (E_RNA) where: Base-Base interactions energy: -221.199 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.261 local terms energy: -108.396579 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -28.431 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -310.267933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.267933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.267933 (E_RNA) where: Base-Base interactions energy: -204.097 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.604 local terms energy: -105.566269 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -246.940950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.940950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.940950 (E_RNA) where: Base-Base interactions energy: -148.179 where: short stacking energy: -93.184 Base-Backbone interact. energy: -0.854 local terms energy: -97.907642 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -302.142382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.142382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.142382 (E_RNA) where: Base-Base interactions energy: -201.739 where: short stacking energy: -115.902 Base-Backbone interact. energy: -0.040 local terms energy: -100.363654 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -226.143460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.143460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.143460 (E_RNA) where: Base-Base interactions energy: -132.515 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.080 local terms energy: -93.547761 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -210.649015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.649015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.649015 (E_RNA) where: Base-Base interactions energy: -114.919 where: short stacking energy: -63.788 Base-Backbone interact. energy: -1.434 local terms energy: -94.296207 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -131.874030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.874030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.874030 (E_RNA) where: Base-Base interactions energy: -65.702 where: short stacking energy: -57.604 Base-Backbone interact. energy: 0.298 local terms energy: -66.469714 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -10.571 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -150.866605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.866605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.866605 (E_RNA) where: Base-Base interactions energy: -63.200 where: short stacking energy: -63.200 Base-Backbone interact. energy: -0.004 local terms energy: -87.663009 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -13.870 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -108.615677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.615677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.615677 (E_RNA) where: Base-Base interactions energy: -56.705 where: short stacking energy: -52.662 Base-Backbone interact. energy: -0.194 local terms energy: -51.716300 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -110.405206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.405206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.405206 (E_RNA) where: Base-Base interactions energy: -43.896 where: short stacking energy: -43.896 Base-Backbone interact. energy: -0.244 local terms energy: -66.265713 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -14.134 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: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -340.659722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.659722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.659722 (E_RNA) where: Base-Base interactions energy: -219.603 where: short stacking energy: -121.184 Base-Backbone interact. energy: -1.088 local terms energy: -119.968184 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -264.931427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.931427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.931427 (E_RNA) where: Base-Base interactions energy: -165.123 where: short stacking energy: -107.413 Base-Backbone interact. energy: -0.197 local terms energy: -99.611187 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -304.078823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.078823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.078823 (E_RNA) where: Base-Base interactions energy: -201.509 where: short stacking energy: -113.974 Base-Backbone interact. energy: -0.792 local terms energy: -101.777806 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -312.492814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.492814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.492814 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.048 local terms energy: -104.505302 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -221.081888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.081888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.081888 (E_RNA) where: Base-Base interactions energy: -139.867 where: short stacking energy: -81.815 Base-Backbone interact. energy: 0.360 local terms energy: -81.575551 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -16.844 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -215.734111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.734111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.734111 (E_RNA) where: Base-Base interactions energy: -134.495 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.011 local terms energy: -81.228592 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -138.944752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.944752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.944752 (E_RNA) where: Base-Base interactions energy: -70.589 where: short stacking energy: -69.688 Base-Backbone interact. energy: -0.130 local terms energy: -68.225831 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -123.240308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.240308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.240308 (E_RNA) where: Base-Base interactions energy: -47.239 where: short stacking energy: -45.003 Base-Backbone interact. energy: -0.021 local terms energy: -75.980419 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -8.305 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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -118.589492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.589492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.589492 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -33.289 Base-Backbone interact. energy: -0.215 local terms energy: -72.453457 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -109.748229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.748229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.748229 (E_RNA) where: Base-Base interactions energy: -40.300 where: short stacking energy: -40.300 Base-Backbone interact. energy: -1.246 local terms energy: -68.202387 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -335.689165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.689165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.689165 (E_RNA) where: Base-Base interactions energy: -219.511 where: short stacking energy: -116.592 Base-Backbone interact. energy: -1.962 local terms energy: -114.216816 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -259.305777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.305777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.305777 (E_RNA) where: Base-Base interactions energy: -158.738 where: short stacking energy: -98.267 Base-Backbone interact. energy: -0.732 local terms energy: -99.835957 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -304.246157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.246157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.246157 (E_RNA) where: Base-Base interactions energy: -198.407 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.606 local terms energy: -105.232886 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -299.860954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.860954 (E_RNA) where: Base-Base interactions energy: -192.536 where: short stacking energy: -102.721 Base-Backbone interact. energy: -0.058 local terms energy: -107.266867 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -26.887 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -226.444532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.444532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.444532 (E_RNA) where: Base-Base interactions energy: -137.189 where: short stacking energy: -89.639 Base-Backbone interact. energy: -0.527 local terms energy: -88.729107 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -199.145477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.145477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.145477 (E_RNA) where: Base-Base interactions energy: -119.448 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.570 local terms energy: -79.127848 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -14.038 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -131.606179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.606179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.606179 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -49.151 Base-Backbone interact. energy: -0.105 local terms energy: -81.355014 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -11.236 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -119.480101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.480101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.480101 (E_RNA) where: Base-Base interactions energy: -50.032 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.111 local terms energy: -69.336804 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -129.660280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.660280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.660280 (E_RNA) where: Base-Base interactions energy: -58.102 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.068 local terms energy: -71.489848 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -116.396690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.396690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.396690 (E_RNA) where: Base-Base interactions energy: -54.273 where: short stacking energy: -54.049 Base-Backbone interact. energy: -0.162 local terms energy: -61.962377 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -332.314673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.314673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.314673 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.036 local terms energy: -115.555784 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -302.572038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.572038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.572038 (E_RNA) where: Base-Base interactions energy: -196.480 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.283 local terms energy: -105.808833 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -267.825395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.825395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.825395 (E_RNA) where: Base-Base interactions energy: -164.407 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.371 local terms energy: -103.047729 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -28.877 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: 93 Temperature: 1.050000 Total energy: -283.601337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.601337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.601337 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -97.816 Base-Backbone interact. energy: 1.433 local terms energy: -98.856586 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -222.286869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.286869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.286869 (E_RNA) where: Base-Base interactions energy: -126.736 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.021 local terms energy: -95.530602 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -196.499333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.499333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.499333 (E_RNA) where: Base-Base interactions energy: -104.433 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.255 local terms energy: -91.811206 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -127.651859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.651859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.651859 (E_RNA) where: Base-Base interactions energy: -57.630 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.227 local terms energy: -69.794827 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -10.704 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -121.066959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.066959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.066959 (E_RNA) where: Base-Base interactions energy: -59.706 where: short stacking energy: -59.095 Base-Backbone interact. energy: -0.264 local terms energy: -61.097030 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -119.578423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.578423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.578423 (E_RNA) where: Base-Base interactions energy: -53.688 where: short stacking energy: -44.269 Base-Backbone interact. energy: -0.461 local terms energy: -65.429247 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -1.208 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -105.675081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.675081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.675081 (E_RNA) where: Base-Base interactions energy: -32.024 where: short stacking energy: -30.215 Base-Backbone interact. energy: -0.236 local terms energy: -73.414695 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -10.385 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -312.727215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.727215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.727215 (E_RNA) where: Base-Base interactions energy: -199.311 where: short stacking energy: -113.200 Base-Backbone interact. energy: -2.303 local terms energy: -111.112985 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -32.630 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -318.994417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.994417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.994417 (E_RNA) where: Base-Base interactions energy: -206.490 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.631 local terms energy: -111.873813 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -257.324263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.324263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.324263 (E_RNA) where: Base-Base interactions energy: -155.214 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.080 local terms energy: -102.031022 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -291.799085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.799085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.799085 (E_RNA) where: Base-Base interactions energy: -188.894 where: short stacking energy: -106.344 Base-Backbone interact. energy: -1.200 local terms energy: -101.704561 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -205.464208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.464208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.464208 (E_RNA) where: Base-Base interactions energy: -125.934 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.050 local terms energy: -79.479615 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -16.145 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -218.409038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.409038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.409038 (E_RNA) where: Base-Base interactions energy: -130.232 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.350 local terms energy: -87.826303 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -129.063948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.063948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.063948 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -53.418 Base-Backbone interact. energy: 0.566 local terms energy: -76.212809 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -142.935991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.935991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.935991 (E_RNA) where: Base-Base interactions energy: -65.553 where: short stacking energy: -65.553 Base-Backbone interact. energy: 0.062 local terms energy: -77.444736 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -129.668072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.668072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.668072 (E_RNA) where: Base-Base interactions energy: -60.602 where: short stacking energy: -50.385 Base-Backbone interact. energy: 1.252 local terms energy: -70.317177 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -11.446 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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -117.317238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.317238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.317238 (E_RNA) where: Base-Base interactions energy: -43.245 where: short stacking energy: -43.245 Base-Backbone interact. energy: -0.221 local terms energy: -73.850891 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -8.166 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -316.990375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.990375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.990375 (E_RNA) where: Base-Base interactions energy: -207.742 where: short stacking energy: -120.182 Base-Backbone interact. energy: -1.028 local terms energy: -108.220644 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -317.006329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.006329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.006329 (E_RNA) where: Base-Base interactions energy: -207.561 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.552 local terms energy: -108.893598 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -30.927 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -254.856510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.856510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.856510 (E_RNA) where: Base-Base interactions energy: -156.560 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.998 local terms energy: -97.298098 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -22.826 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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -296.995566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.995566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.995566 (E_RNA) where: Base-Base interactions energy: -200.527 where: short stacking energy: -107.189 Base-Backbone interact. energy: -0.130 local terms energy: -96.337838 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -213.347138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.347138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.347138 (E_RNA) where: Base-Base interactions energy: -127.193 where: short stacking energy: -77.494 Base-Backbone interact. energy: 2.327 local terms energy: -88.481182 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -14.747 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -139.478059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.478059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.478059 (E_RNA) where: Base-Base interactions energy: -64.629 where: short stacking energy: -60.009 Base-Backbone interact. energy: -0.421 local terms energy: -74.427614 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -13.873 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -189.071425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.071425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.071425 (E_RNA) where: Base-Base interactions energy: -107.106 where: short stacking energy: -69.888 Base-Backbone interact. energy: -0.946 local terms energy: -81.020045 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -140.865238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.865238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.865238 (E_RNA) where: Base-Base interactions energy: -70.536 where: short stacking energy: -43.987 Base-Backbone interact. energy: -0.877 local terms energy: -69.452420 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -134.062318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.062318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.062318 (E_RNA) where: Base-Base interactions energy: -53.467 where: short stacking energy: -53.161 Base-Backbone interact. energy: -0.053 local terms energy: -80.542035 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -8.392 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -104.972022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.972022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.972022 (E_RNA) where: Base-Base interactions energy: -38.654 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.135 local terms energy: -66.183282 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -311.912844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.912844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.912844 (E_RNA) where: Base-Base interactions energy: -204.584 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.723 local terms energy: -106.606278 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -312.555245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.555245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.555245 (E_RNA) where: Base-Base interactions energy: -203.554 where: short stacking energy: -114.236 Base-Backbone interact. energy: -0.680 local terms energy: -108.321025 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -30.221 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -294.119140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.119140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.119140 (E_RNA) where: Base-Base interactions energy: -199.369 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.201 local terms energy: -94.549267 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -240.397939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.397939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397939 (E_RNA) where: Base-Base interactions energy: -137.730 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.019 local terms energy: -102.649209 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -214.681427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.681427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.681427 (E_RNA) where: Base-Base interactions energy: -123.742 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.204 local terms energy: -90.735430 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -14.760 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: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -154.728605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.728605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.728605 (E_RNA) where: Base-Base interactions energy: -74.259 where: short stacking energy: -65.739 Base-Backbone interact. energy: -0.445 local terms energy: -80.023718 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -214.594441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.594441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.594441 (E_RNA) where: Base-Base interactions energy: -124.903 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.771 local terms energy: -88.920719 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -128.765948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.765948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.765948 (E_RNA) where: Base-Base interactions energy: -53.053 where: short stacking energy: -45.658 Base-Backbone interact. energy: -0.369 local terms energy: -75.343615 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -123.443471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.443471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.443471 (E_RNA) where: Base-Base interactions energy: -51.728 where: short stacking energy: -44.496 Base-Backbone interact. energy: -1.135 local terms energy: -70.580107 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -13.487 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -113.345914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.345914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.345914 (E_RNA) where: Base-Base interactions energy: -41.427 where: short stacking energy: -37.544 Base-Backbone interact. energy: 0.835 local terms energy: -72.753062 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -5.433 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -318.403152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.403152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.403152 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -118.161 Base-Backbone interact. energy: -1.062 local terms energy: -115.804599 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -322.681927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.681927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.681927 (E_RNA) where: Base-Base interactions energy: -205.296 where: short stacking energy: -126.186 Base-Backbone interact. energy: -1.236 local terms energy: -116.149688 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -305.977459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.977459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.977459 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.784 local terms energy: -108.770875 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -230.214037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.214037 (E_RNA) where: Base-Base interactions energy: -130.598 where: short stacking energy: -82.966 Base-Backbone interact. energy: -0.039 local terms energy: -99.577045 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -235.018534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.018534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.018534 (E_RNA) where: Base-Base interactions energy: -145.868 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.697 local terms energy: -88.453992 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -16.819 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -208.281969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.281969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.281969 (E_RNA) where: Base-Base interactions energy: -129.984 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.008 local terms energy: -78.290023 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -188.764097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.764097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.764097 (E_RNA) where: Base-Base interactions energy: -109.596 where: short stacking energy: -76.183 Base-Backbone interact. energy: 0.192 local terms energy: -79.360427 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -18.667 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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -125.097635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.097635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.097635 (E_RNA) where: Base-Base interactions energy: -62.723 where: short stacking energy: -62.723 Base-Backbone interact. energy: 0.918 local terms energy: -63.292246 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -130.143874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.143874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.143874 (E_RNA) where: Base-Base interactions energy: -45.331 where: short stacking energy: -45.842 Base-Backbone interact. energy: -0.212 local terms energy: -84.600553 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -13.306 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -121.600768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.600768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.600768 (E_RNA) where: Base-Base interactions energy: -69.859 where: short stacking energy: -50.606 Base-Backbone interact. energy: 1.610 local terms energy: -53.351116 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -8.997 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -323.087262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.087262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.087262 (E_RNA) where: Base-Base interactions energy: -210.159 where: short stacking energy: -119.767 Base-Backbone interact. energy: -1.554 local terms energy: -111.374317 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -310.098998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.098998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.098998 (E_RNA) where: Base-Base interactions energy: -201.609 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.598 local terms energy: -107.892672 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -294.931603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.931603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.931603 (E_RNA) where: Base-Base interactions energy: -195.254 where: short stacking energy: -100.187 Base-Backbone interact. energy: -0.521 local terms energy: -99.157451 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -224.590843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.590843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.590843 (E_RNA) where: Base-Base interactions energy: -125.557 where: short stacking energy: -73.441 Base-Backbone interact. energy: -0.220 local terms energy: -98.813575 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -20.531 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -222.316214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.316214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.316214 (E_RNA) where: Base-Base interactions energy: -135.309 where: short stacking energy: -81.203 Base-Backbone interact. energy: -0.581 local terms energy: -86.426128 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -239.315918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.315918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.315918 (E_RNA) where: Base-Base interactions energy: -130.775 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.041 local terms energy: -108.500556 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -186.499188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.499188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.499188 (E_RNA) where: Base-Base interactions energy: -99.109 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.197 local terms energy: -87.193106 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -134.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.921677 (E_RNA) where: Base-Base interactions energy: -64.776 where: short stacking energy: -46.870 Base-Backbone interact. energy: -0.303 local terms energy: -69.843462 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -14.301 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -125.168287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.168287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.168287 (E_RNA) where: Base-Base interactions energy: -50.245 where: short stacking energy: -49.882 Base-Backbone interact. energy: -0.119 local terms energy: -74.804712 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -13.511 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -108.266893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.266893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.266893 (E_RNA) where: Base-Base interactions energy: -43.045 where: short stacking energy: -34.505 Base-Backbone interact. energy: -0.066 local terms energy: -65.155704 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -9.073 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -322.054352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.054352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.054352 (E_RNA) where: Base-Base interactions energy: -211.578 where: short stacking energy: -124.851 Base-Backbone interact. energy: -1.175 local terms energy: -109.301094 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -31.374 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -300.741085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.741085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.741085 (E_RNA) where: Base-Base interactions energy: -200.392 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.007 local terms energy: -100.342288 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -28.338 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -305.188765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.188765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.188765 (E_RNA) where: Base-Base interactions energy: -194.564 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.269 local terms energy: -110.355247 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -227.753605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.753605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.753605 (E_RNA) where: Base-Base interactions energy: -136.912 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.159 local terms energy: -90.682225 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -219.681781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.681781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.681781 (E_RNA) where: Base-Base interactions energy: -134.875 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.053 local terms energy: -84.753515 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -210.490168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.490168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.490168 (E_RNA) where: Base-Base interactions energy: -129.357 where: short stacking energy: -65.138 Base-Backbone interact. energy: -1.602 local terms energy: -79.531245 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -206.420511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.420511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.420511 (E_RNA) where: Base-Base interactions energy: -129.597 where: short stacking energy: -73.843 Base-Backbone interact. energy: 0.790 local terms energy: -77.612880 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -10.510 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -141.233989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.233989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.233989 (E_RNA) where: Base-Base interactions energy: -55.120 where: short stacking energy: -48.210 Base-Backbone interact. energy: -0.694 local terms energy: -85.419407 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -10.982 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -123.067180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.067180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.067180 (E_RNA) where: Base-Base interactions energy: -50.267 where: short stacking energy: -47.367 Base-Backbone interact. energy: -0.177 local terms energy: -72.622939 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: 1.962 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: 99 Temperature: 1.350000 Total energy: -119.442776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.442776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.442776 (E_RNA) where: Base-Base interactions energy: -52.597 where: short stacking energy: -52.597 Base-Backbone interact. energy: 0.027 local terms energy: -66.872491 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -324.125974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.125974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.125974 (E_RNA) where: Base-Base interactions energy: -210.560 where: short stacking energy: -121.777 Base-Backbone interact. energy: -1.136 local terms energy: -112.430118 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -306.437633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.437633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.437633 (E_RNA) where: Base-Base interactions energy: -197.391 where: short stacking energy: -109.880 Base-Backbone interact. energy: -0.276 local terms energy: -108.770469 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -302.455194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.455194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.455194 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -107.768 Base-Backbone interact. energy: -1.523 local terms energy: -107.306023 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -230.271366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.271366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.271366 (E_RNA) where: Base-Base interactions energy: -125.177 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.291 local terms energy: -104.803529 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -211.355475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.355475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.355475 (E_RNA) where: Base-Base interactions energy: -122.671 where: short stacking energy: -71.232 Base-Backbone interact. energy: 0.675 local terms energy: -89.359442 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.323 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -211.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231969 (E_RNA) where: Base-Base interactions energy: -123.439 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.098 local terms energy: -87.694611 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -218.993584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.993584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.993584 (E_RNA) where: Base-Base interactions energy: -127.146 where: short stacking energy: -74.312 Base-Backbone interact. energy: -0.213 local terms energy: -91.633921 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -15.579 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -142.231629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.231629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.231629 (E_RNA) where: Base-Base interactions energy: -64.722 where: short stacking energy: -64.499 Base-Backbone interact. energy: 0.160 local terms energy: -77.669837 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -10.932 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -125.558979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.558979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.558979 (E_RNA) where: Base-Base interactions energy: -53.407 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.149 local terms energy: -72.003456 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -11.015 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -107.001892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.001892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.001892 (E_RNA) where: Base-Base interactions energy: -42.863 where: short stacking energy: -40.037 Base-Backbone interact. energy: 0.093 local terms energy: -64.231925 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: 3.401 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -312.149445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.149445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.149445 (E_RNA) where: Base-Base interactions energy: -204.670 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.572 local terms energy: -106.907056 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -309.248275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.248275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.248275 (E_RNA) where: Base-Base interactions energy: -191.440 where: short stacking energy: -111.148 Base-Backbone interact. energy: -1.820 local terms energy: -115.988289 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -295.906495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.906495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.906495 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -98.519 Base-Backbone interact. energy: -0.224 local terms energy: -104.550134 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -259.371825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.371825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.371825 (E_RNA) where: Base-Base interactions energy: -157.036 where: short stacking energy: -102.669 Base-Backbone interact. energy: -0.090 local terms energy: -102.245540 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -220.058463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.058463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.058463 (E_RNA) where: Base-Base interactions energy: -137.468 where: short stacking energy: -81.140 Base-Backbone interact. energy: -0.095 local terms energy: -82.495032 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -230.849759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.849759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.849759 (E_RNA) where: Base-Base interactions energy: -136.595 where: short stacking energy: -69.926 Base-Backbone interact. energy: -1.077 local terms energy: -93.178049 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -12.595 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -173.078661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.078661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.078661 (E_RNA) where: Base-Base interactions energy: -102.177 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.092 local terms energy: -70.809377 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -130.585596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.585596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.585596 (E_RNA) where: Base-Base interactions energy: -59.012 where: short stacking energy: -58.361 Base-Backbone interact. energy: -0.099 local terms energy: -71.474231 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -12.721 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -135.216007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.216007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.216007 (E_RNA) where: Base-Base interactions energy: -61.893 where: short stacking energy: -62.322 Base-Backbone interact. energy: 0.654 local terms energy: -73.977713 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -10.180 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -106.821364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.821364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.821364 (E_RNA) where: Base-Base interactions energy: -44.122 where: short stacking energy: -44.143 Base-Backbone interact. energy: -0.386 local terms energy: -62.313541 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -4.327 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -314.707481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.707481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.707481 (E_RNA) where: Base-Base interactions energy: -197.626 where: short stacking energy: -107.879 Base-Backbone interact. energy: -0.001 local terms energy: -117.080709 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -315.600523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.600523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.600523 (E_RNA) where: Base-Base interactions energy: -202.944 where: short stacking energy: -115.622 Base-Backbone interact. energy: -0.588 local terms energy: -112.069191 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -273.196605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.196605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.196605 (E_RNA) where: Base-Base interactions energy: -167.189 where: short stacking energy: -114.532 Base-Backbone interact. energy: -0.116 local terms energy: -105.891497 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -292.067928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.067928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.067928 (E_RNA) where: Base-Base interactions energy: -190.938 where: short stacking energy: -102.388 Base-Backbone interact. energy: -0.343 local terms energy: -100.787550 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -232.277664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.277664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.277664 (E_RNA) where: Base-Base interactions energy: -140.638 where: short stacking energy: -82.646 Base-Backbone interact. energy: -2.066 local terms energy: -89.573180 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -214.310679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.310679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.310679 (E_RNA) where: Base-Base interactions energy: -127.475 where: short stacking energy: -83.217 Base-Backbone interact. energy: -0.091 local terms energy: -86.744892 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -182.811199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.811199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.811199 (E_RNA) where: Base-Base interactions energy: -99.307 where: short stacking energy: -60.395 Base-Backbone interact. energy: -0.900 local terms energy: -82.603582 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -119.627252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.627252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.627252 (E_RNA) where: Base-Base interactions energy: -54.961 where: short stacking energy: -40.901 Base-Backbone interact. energy: -0.687 local terms energy: -63.978795 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -135.498941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.498941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.498941 (E_RNA) where: Base-Base interactions energy: -61.788 where: short stacking energy: -61.569 Base-Backbone interact. energy: -0.248 local terms energy: -73.463097 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -13.320 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: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -103.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.444731 (E_RNA) where: Base-Base interactions energy: -50.713 where: short stacking energy: -43.826 Base-Backbone interact. energy: -0.689 local terms energy: -52.043515 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -5.166 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: 1.739 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -324.656645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.656645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.656645 (E_RNA) where: Base-Base interactions energy: -208.023 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.794 local terms energy: -115.839451 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -306.307493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.307493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.307493 (E_RNA) where: Base-Base interactions energy: -206.635 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.126 local terms energy: -99.546905 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -308.786411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.786411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.786411 (E_RNA) where: Base-Base interactions energy: -202.835 where: short stacking energy: -100.620 Base-Backbone interact. energy: -0.142 local terms energy: -105.809237 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -292.521994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.521994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.521994 (E_RNA) where: Base-Base interactions energy: -195.125 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.165 local terms energy: -97.232069 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -235.245230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.245230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.245230 (E_RNA) where: Base-Base interactions energy: -145.547 where: short stacking energy: -94.028 Base-Backbone interact. energy: 0.880 local terms energy: -90.577757 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -207.583941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.583941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.583941 (E_RNA) where: Base-Base interactions energy: -121.421 where: short stacking energy: -77.197 Base-Backbone interact. energy: -0.313 local terms energy: -85.849700 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -207.255194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.255194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.255194 (E_RNA) where: Base-Base interactions energy: -120.049 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.023 local terms energy: -87.183726 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -132.654614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.654614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.654614 (E_RNA) where: Base-Base interactions energy: -54.031 where: short stacking energy: -54.031 Base-Backbone interact. energy: -0.009 local terms energy: -78.614679 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -120.044205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044205 (E_RNA) where: Base-Base interactions energy: -51.983 where: short stacking energy: -51.983 Base-Backbone interact. energy: -0.177 local terms energy: -67.884758 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -127.338151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.338151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.338151 (E_RNA) where: Base-Base interactions energy: -59.841 where: short stacking energy: -56.527 Base-Backbone interact. energy: -0.140 local terms energy: -67.357411 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -312.088010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.088010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.088010 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.007 local terms energy: -105.408771 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -319.048022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.048022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.048022 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.001 local terms energy: -107.923953 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -302.039520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.039520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.039520 (E_RNA) where: Base-Base interactions energy: -193.703 where: short stacking energy: -112.033 Base-Backbone interact. energy: 0.765 local terms energy: -109.101706 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -24.800 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -299.039877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.039877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.039877 (E_RNA) where: Base-Base interactions energy: -201.238 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.306 local terms energy: -97.496135 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -229.304565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.304565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.304565 (E_RNA) where: Base-Base interactions energy: -133.046 where: short stacking energy: -83.448 Base-Backbone interact. energy: -0.275 local terms energy: -95.983264 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -222.128916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.128916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.128916 (E_RNA) where: Base-Base interactions energy: -132.521 where: short stacking energy: -80.748 Base-Backbone interact. energy: 0.874 local terms energy: -90.481528 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -17.518 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -200.941119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.941119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.941119 (E_RNA) where: Base-Base interactions energy: -122.531 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.136 local terms energy: -78.274380 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -126.131781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.131781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.131781 (E_RNA) where: Base-Base interactions energy: -67.788 where: short stacking energy: -67.788 Base-Backbone interact. energy: 0.175 local terms energy: -58.518560 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -8.596 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -127.084033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.084033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.084033 (E_RNA) where: Base-Base interactions energy: -55.297 where: short stacking energy: -55.297 Base-Backbone interact. energy: -1.769 local terms energy: -70.018027 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.672 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -121.158337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.158337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.158337 (E_RNA) where: Base-Base interactions energy: -45.763 where: short stacking energy: -45.763 Base-Backbone interact. energy: -0.225 local terms energy: -75.170643 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -312.129111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.129111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.129111 (E_RNA) where: Base-Base interactions energy: -200.293 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.789 local terms energy: -111.046619 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -310.496523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.496523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.496523 (E_RNA) where: Base-Base interactions energy: -202.970 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.789 local terms energy: -106.737603 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -315.419802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.419802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.419802 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.004 local terms energy: -109.230380 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -29.609 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -296.806171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.806171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.806171 (E_RNA) where: Base-Base interactions energy: -196.864 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.003 local terms energy: -99.939512 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -245.680347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.680347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.680347 (E_RNA) where: Base-Base interactions energy: -143.859 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.058 local terms energy: -101.763178 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -244.763731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.763731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.763731 (E_RNA) where: Base-Base interactions energy: -159.300 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.025 local terms energy: -85.438451 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -161.485442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.485442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.485442 (E_RNA) where: Base-Base interactions energy: -88.496 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.330 local terms energy: -72.659314 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -123.846022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.846022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.846022 (E_RNA) where: Base-Base interactions energy: -51.101 where: short stacking energy: -48.087 Base-Backbone interact. energy: 0.114 local terms energy: -72.859157 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -5.271 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -133.671538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.671538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.671538 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -60.863 Base-Backbone interact. energy: -0.527 local terms energy: -71.492164 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -112.395274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.395274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.395274 (E_RNA) where: Base-Base interactions energy: -43.282 where: short stacking energy: -25.333 Base-Backbone interact. energy: -0.439 local terms energy: -68.673797 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: 0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -315.591901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.591901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.591901 (E_RNA) where: Base-Base interactions energy: -208.453 where: short stacking energy: -121.916 Base-Backbone interact. energy: -1.013 local terms energy: -106.125900 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -309.022996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.022996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.022996 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.248 local terms energy: -103.353477 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -305.478117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.478117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.478117 (E_RNA) where: Base-Base interactions energy: -200.921 where: short stacking energy: -117.679 Base-Backbone interact. energy: 0.090 local terms energy: -104.646914 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -26.767 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -311.733236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.733236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.733236 (E_RNA) where: Base-Base interactions energy: -206.114 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.245 local terms energy: -105.373867 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -241.534494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.534494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.534494 (E_RNA) where: Base-Base interactions energy: -143.869 where: short stacking energy: -88.468 Base-Backbone interact. energy: -1.666 local terms energy: -96.000021 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -224.340633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.340633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.340633 (E_RNA) where: Base-Base interactions energy: -132.817 where: short stacking energy: -81.315 Base-Backbone interact. energy: -0.334 local terms energy: -91.189377 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -22.501 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -205.714150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.714150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.714150 (E_RNA) where: Base-Base interactions energy: -126.251 where: short stacking energy: -76.141 Base-Backbone interact. energy: 0.219 local terms energy: -79.681746 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -137.164183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.164183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.164183 (E_RNA) where: Base-Base interactions energy: -63.580 where: short stacking energy: -62.407 Base-Backbone interact. energy: -0.054 local terms energy: -73.530007 where: bonds (distance) C4'-P energy: -9.806 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -123.176390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.176390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.176390 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -51.304 Base-Backbone interact. energy: -0.055 local terms energy: -71.816817 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -123.947461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.947461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.947461 (E_RNA) where: Base-Base interactions energy: -49.786 where: short stacking energy: -49.786 Base-Backbone interact. energy: -0.203 local terms energy: -73.958345 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -309.520772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.520772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.520772 (E_RNA) where: Base-Base interactions energy: -197.965 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.599 local terms energy: -110.956538 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -310.084432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.084432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.084432 (E_RNA) where: Base-Base interactions energy: -207.454 where: short stacking energy: -116.761 Base-Backbone interact. energy: -1.993 local terms energy: -100.637597 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -28.676 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: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -311.315706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.315706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.315706 (E_RNA) where: Base-Base interactions energy: -206.231 where: short stacking energy: -120.724 Base-Backbone interact. energy: -0.282 local terms energy: -104.803554 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -307.734589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.734589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.734589 (E_RNA) where: Base-Base interactions energy: -201.328 where: short stacking energy: -105.168 Base-Backbone interact. energy: -1.402 local terms energy: -105.004401 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -234.761909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.761909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.761909 (E_RNA) where: Base-Base interactions energy: -142.907 where: short stacking energy: -85.552 Base-Backbone interact. energy: -0.132 local terms energy: -91.722270 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -189.880743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.880743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.880743 (E_RNA) where: Base-Base interactions energy: -114.517 where: short stacking energy: -67.890 Base-Backbone interact. energy: -0.057 local terms energy: -75.306365 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -14.088 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -207.378391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.378391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.378391 (E_RNA) where: Base-Base interactions energy: -120.568 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.483 local terms energy: -86.327542 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -132.312912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.312912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.312912 (E_RNA) where: Base-Base interactions energy: -63.103 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.236 local terms energy: -68.973709 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -5.626 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -113.416778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.416778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.416778 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.099 local terms energy: -59.988713 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -107.068792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.068792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.068792 (E_RNA) where: Base-Base interactions energy: -34.679 where: short stacking energy: -34.679 Base-Backbone interact. energy: -0.440 local terms energy: -71.950194 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -324.158877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.158877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.158877 (E_RNA) where: Base-Base interactions energy: -210.093 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.510 local terms energy: -113.556022 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -300.350266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.350266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.350266 (E_RNA) where: Base-Base interactions energy: -194.402 where: short stacking energy: -107.501 Base-Backbone interact. energy: -1.204 local terms energy: -104.744490 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -304.766068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.766068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.766068 (E_RNA) where: Base-Base interactions energy: -198.678 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.045 local terms energy: -106.043302 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -307.491909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.491909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.491909 (E_RNA) where: Base-Base interactions energy: -205.327 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.041 local terms energy: -102.123700 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -230.092756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.092756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.092756 (E_RNA) where: Base-Base interactions energy: -136.127 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.343 local terms energy: -93.622374 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -189.754089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.754089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.754089 (E_RNA) where: Base-Base interactions energy: -96.902 where: short stacking energy: -63.418 Base-Backbone interact. energy: -0.524 local terms energy: -92.328166 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -15.439 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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -157.194987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.194987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.194987 (E_RNA) where: Base-Base interactions energy: -87.505 where: short stacking energy: -61.922 Base-Backbone interact. energy: -0.132 local terms energy: -69.557902 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -131.691774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.691774 (E_RNA) where: Base-Base interactions energy: -58.689 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.747 local terms energy: -72.256445 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -112.530350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.530350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.530350 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.454 local terms energy: -66.518171 where: bonds (distance) C4'-P energy: -9.306 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -113.217029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.217029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.217029 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -40.077 Base-Backbone interact. energy: -0.590 local terms energy: -72.161157 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.151 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: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -311.196123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.196123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.196123 (E_RNA) where: Base-Base interactions energy: -203.001 where: short stacking energy: -109.706 Base-Backbone interact. energy: -1.843 local terms energy: -106.352091 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -314.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.482634 (E_RNA) where: Base-Base interactions energy: -194.474 where: short stacking energy: -109.810 Base-Backbone interact. energy: -2.080 local terms energy: -117.928209 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -301.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.272901 (E_RNA) where: Base-Base interactions energy: -197.510 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.128 local terms energy: -103.634566 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -307.814483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.814483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.814483 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -102.223 Base-Backbone interact. energy: -1.789 local terms energy: -108.716857 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -231.416249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.416249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.416249 (E_RNA) where: Base-Base interactions energy: -145.244 where: short stacking energy: -87.434 Base-Backbone interact. energy: -0.360 local terms energy: -85.812591 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -191.416359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.416359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.416359 (E_RNA) where: Base-Base interactions energy: -106.783 where: short stacking energy: -72.920 Base-Backbone interact. energy: -0.218 local terms energy: -84.415424 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -16.928 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -184.510056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.510056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.510056 (E_RNA) where: Base-Base interactions energy: -110.150 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.602 local terms energy: -73.758181 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -143.728799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.728799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.728799 (E_RNA) where: Base-Base interactions energy: -68.994 where: short stacking energy: -64.143 Base-Backbone interact. energy: -0.414 local terms energy: -74.320878 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -112.551753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.551753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.551753 (E_RNA) where: Base-Base interactions energy: -42.243 where: short stacking energy: -42.243 Base-Backbone interact. energy: -0.161 local terms energy: -70.147364 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -14.425 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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -118.447473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.447473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.447473 (E_RNA) where: Base-Base interactions energy: -62.954 where: short stacking energy: -34.491 Base-Backbone interact. energy: 1.103 local terms energy: -56.596487 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -11.377 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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -314.271604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.271604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.271604 (E_RNA) where: Base-Base interactions energy: -204.267 where: short stacking energy: -105.827 Base-Backbone interact. energy: -1.204 local terms energy: -108.800414 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -320.659217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.659217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.659217 (E_RNA) where: Base-Base interactions energy: -206.081 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.259 local terms energy: -114.318914 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -33.924 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -316.027365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.027365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.027365 (E_RNA) where: Base-Base interactions energy: -207.850 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.599 local terms energy: -107.578264 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -284.303803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.303803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.303803 (E_RNA) where: Base-Base interactions energy: -190.480 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.875 local terms energy: -92.949053 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -248.540591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.540591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.540591 (E_RNA) where: Base-Base interactions energy: -157.528 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.546 local terms energy: -90.467072 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -20.147 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -206.376075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.376075 (E_RNA) where: Base-Base interactions energy: -110.032 where: short stacking energy: -79.434 Base-Backbone interact. energy: -0.218 local terms energy: -96.126268 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -183.665596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.665596 (E_RNA) where: Base-Base interactions energy: -94.274 where: short stacking energy: -65.485 Base-Backbone interact. energy: 1.854 local terms energy: -91.245757 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -126.275419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.275419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.275419 (E_RNA) where: Base-Base interactions energy: -55.437 where: short stacking energy: -52.324 Base-Backbone interact. energy: -0.805 local terms energy: -70.033001 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -120.086277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.086277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.086277 (E_RNA) where: Base-Base interactions energy: -46.401 where: short stacking energy: -46.401 Base-Backbone interact. energy: -0.224 local terms energy: -73.461121 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -112.221300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.221300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.221300 (E_RNA) where: Base-Base interactions energy: -51.520 where: short stacking energy: -51.520 Base-Backbone interact. energy: -0.220 local terms energy: -60.481484 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -2.757 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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -300.539619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.539619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.539619 (E_RNA) where: Base-Base interactions energy: -190.326 where: short stacking energy: -106.435 Base-Backbone interact. energy: -0.183 local terms energy: -110.030237 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -314.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.207887 (E_RNA) where: Base-Base interactions energy: -202.776 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.090 local terms energy: -111.342514 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -312.787590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.787590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.787590 (E_RNA) where: Base-Base interactions energy: -201.636 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.655 local terms energy: -110.496625 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -292.020131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.020131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.020131 (E_RNA) where: Base-Base interactions energy: -193.580 where: short stacking energy: -108.779 Base-Backbone interact. energy: -1.491 local terms energy: -96.950051 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -266.008624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.008624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.008624 (E_RNA) where: Base-Base interactions energy: -170.384 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.133 local terms energy: -95.491028 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -204.402918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.402918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.402918 (E_RNA) where: Base-Base interactions energy: -123.795 where: short stacking energy: -78.965 Base-Backbone interact. energy: -0.189 local terms energy: -80.419415 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -13.448 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -182.992353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.992353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.992353 (E_RNA) where: Base-Base interactions energy: -109.727 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.047 local terms energy: -73.217905 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -122.160747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.160747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.160747 (E_RNA) where: Base-Base interactions energy: -57.325 where: short stacking energy: -53.343 Base-Backbone interact. energy: -2.502 local terms energy: -62.333310 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -8.493 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -119.360578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.360578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.360578 (E_RNA) where: Base-Base interactions energy: -48.886 where: short stacking energy: -48.886 Base-Backbone interact. energy: -0.083 local terms energy: -70.392315 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -111.996090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.996090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.996090 (E_RNA) where: Base-Base interactions energy: -55.524 where: short stacking energy: -51.477 Base-Backbone interact. energy: -1.264 local terms energy: -55.208683 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -325.755170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.755170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.755170 (E_RNA) where: Base-Base interactions energy: -219.277 where: short stacking energy: -123.006 Base-Backbone interact. energy: 0.410 local terms energy: -106.888995 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -310.974441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.974441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.974441 (E_RNA) where: Base-Base interactions energy: -201.452 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.297 local terms energy: -109.224736 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -304.561032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.561032 (E_RNA) where: Base-Base interactions energy: -197.351 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.047 local terms energy: -107.162990 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -316.135868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.135868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.135868 (E_RNA) where: Base-Base interactions energy: -201.485 where: short stacking energy: -117.537 Base-Backbone interact. energy: -1.120 local terms energy: -113.530575 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -270.848223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.848223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.848223 (E_RNA) where: Base-Base interactions energy: -180.339 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.996 local terms energy: -89.512671 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -191.647419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.647419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.647419 (E_RNA) where: Base-Base interactions energy: -109.118 where: short stacking energy: -62.808 Base-Backbone interact. energy: -3.080 local terms energy: -79.449665 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -202.477631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.477631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.477631 (E_RNA) where: Base-Base interactions energy: -129.003 where: short stacking energy: -87.411 Base-Backbone interact. energy: -0.277 local terms energy: -73.197932 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -10.843 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -177.189559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.189559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.189559 (E_RNA) where: Base-Base interactions energy: -101.767 where: short stacking energy: -59.291 Base-Backbone interact. energy: 0.704 local terms energy: -76.126161 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -109.886561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.886561 (E_RNA) where: Base-Base interactions energy: -39.099 where: short stacking energy: -39.056 Base-Backbone interact. energy: -0.335 local terms energy: -70.452822 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -130.983429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.983429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.983429 (E_RNA) where: Base-Base interactions energy: -61.504 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.777 local terms energy: -68.703112 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -5.292 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -311.918109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.918109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.918109 (E_RNA) where: Base-Base interactions energy: -205.602 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.293 local terms energy: -106.023316 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -29.388 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -324.343544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.343544 (E_RNA) where: Base-Base interactions energy: -208.733 where: short stacking energy: -121.576 Base-Backbone interact. energy: -1.905 local terms energy: -113.705624 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -297.887642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.887642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.887642 (E_RNA) where: Base-Base interactions energy: -195.348 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.005 local terms energy: -102.533746 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -297.648959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.648959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.648959 (E_RNA) where: Base-Base interactions energy: -196.607 where: short stacking energy: -107.941 Base-Backbone interact. energy: -0.772 local terms energy: -100.270597 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -291.533169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.533169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.533169 (E_RNA) where: Base-Base interactions energy: -184.028 where: short stacking energy: -97.782 Base-Backbone interact. energy: -1.909 local terms energy: -105.595755 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -30.961 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: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -224.763586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.763586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.763586 (E_RNA) where: Base-Base interactions energy: -135.131 where: short stacking energy: -90.351 Base-Backbone interact. energy: -0.003 local terms energy: -89.629992 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -22.553 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -199.845163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.845163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.845163 (E_RNA) where: Base-Base interactions energy: -112.522 where: short stacking energy: -70.894 Base-Backbone interact. energy: -0.411 local terms energy: -86.911822 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -15.792 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -121.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.705778 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -44.576 Base-Backbone interact. energy: -0.040 local terms energy: -67.695777 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -172.536338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.536338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.536338 (E_RNA) where: Base-Base interactions energy: -113.699 where: short stacking energy: -71.297 Base-Backbone interact. energy: 0.612 local terms energy: -59.448792 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -1.429 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -105.993314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.993314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.993314 (E_RNA) where: Base-Base interactions energy: -34.905 where: short stacking energy: -33.717 Base-Backbone interact. energy: -0.107 local terms energy: -70.981264 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -6.526 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -318.460414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.460414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.460414 (E_RNA) where: Base-Base interactions energy: -206.726 where: short stacking energy: -111.558 Base-Backbone interact. energy: -1.043 local terms energy: -110.690753 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -323.303237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.303237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.303237 (E_RNA) where: Base-Base interactions energy: -208.098 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.252 local terms energy: -114.953276 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -312.608617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.608617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.608617 (E_RNA) where: Base-Base interactions energy: -199.789 where: short stacking energy: -119.472 Base-Backbone interact. energy: -2.084 local terms energy: -110.735084 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -285.039291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.039291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.039291 (E_RNA) where: Base-Base interactions energy: -183.690 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.002 local terms energy: -101.347452 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -287.003983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.003983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.003983 (E_RNA) where: Base-Base interactions energy: -186.258 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.106 local terms energy: -100.639966 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -212.815188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.815188 (E_RNA) where: Base-Base interactions energy: -122.672 where: short stacking energy: -76.914 Base-Backbone interact. energy: 0.708 local terms energy: -90.850813 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -183.663100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.663100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.663100 (E_RNA) where: Base-Base interactions energy: -93.873 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.057 local terms energy: -89.733076 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -136.188336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.188336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.188336 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -50.871 Base-Backbone interact. energy: 0.004 local terms energy: -72.315670 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -127.405117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.405117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.405117 (E_RNA) where: Base-Base interactions energy: -61.972 where: short stacking energy: -47.944 Base-Backbone interact. energy: -0.233 local terms energy: -65.200146 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -6.119 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -113.097378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.097378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.097378 (E_RNA) where: Base-Base interactions energy: -50.129 where: short stacking energy: -40.083 Base-Backbone interact. energy: -0.144 local terms energy: -62.824407 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -13.482 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: 115 Temperature: 0.900000 Total energy: -323.742968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.742968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.742968 (E_RNA) where: Base-Base interactions energy: -216.285 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.032 local terms energy: -107.425355 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -316.581319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.581319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.581319 (E_RNA) where: Base-Base interactions energy: -208.077 where: short stacking energy: -118.941 Base-Backbone interact. energy: -0.036 local terms energy: -108.468187 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -319.576404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.576404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.576404 (E_RNA) where: Base-Base interactions energy: -209.002 where: short stacking energy: -119.191 Base-Backbone interact. energy: -0.601 local terms energy: -109.973456 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -298.842676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.842676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.842676 (E_RNA) where: Base-Base interactions energy: -199.843 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.883 local terms energy: -98.117105 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -286.218547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.218547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.218547 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.200 local terms energy: -96.972661 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -211.322058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.322058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.322058 (E_RNA) where: Base-Base interactions energy: -120.182 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.669 local terms energy: -90.471288 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -133.675130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.675130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.675130 (E_RNA) where: Base-Base interactions energy: -63.392 where: short stacking energy: -63.392 Base-Backbone interact. energy: -0.179 local terms energy: -70.103842 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -13.699 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -146.058771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.058771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.058771 (E_RNA) where: Base-Base interactions energy: -80.222 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.644 local terms energy: -65.193631 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -4.580 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: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -118.584011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.584011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.584011 (E_RNA) where: Base-Base interactions energy: -49.139 where: short stacking energy: -49.939 Base-Backbone interact. energy: -0.188 local terms energy: -69.256893 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -111.727503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.727503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.727503 (E_RNA) where: Base-Base interactions energy: -43.752 where: short stacking energy: -35.284 Base-Backbone interact. energy: -1.970 local terms energy: -66.005695 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -0.320 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -330.084854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.084854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.084854 (E_RNA) where: Base-Base interactions energy: -217.643 where: short stacking energy: -118.869 Base-Backbone interact. energy: -3.039 local terms energy: -109.403025 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -315.183326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.183326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.183326 (E_RNA) where: Base-Base interactions energy: -205.456 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.089 local terms energy: -109.637872 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -308.200691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.200691 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.079 local terms energy: -104.576527 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -294.794884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.794884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.794884 (E_RNA) where: Base-Base interactions energy: -191.021 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.011 local terms energy: -103.762592 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -292.339525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.339525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.339525 (E_RNA) where: Base-Base interactions energy: -190.324 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.052 local terms energy: -101.963780 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -24.772 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: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -197.316362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.316362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.316362 (E_RNA) where: Base-Base interactions energy: -112.461 where: short stacking energy: -72.388 Base-Backbone interact. energy: -0.630 local terms energy: -84.225061 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -157.472354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.472354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.472354 (E_RNA) where: Base-Base interactions energy: -77.235 where: short stacking energy: -65.824 Base-Backbone interact. energy: -0.094 local terms energy: -80.143445 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -127.508743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.508743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.508743 (E_RNA) where: Base-Base interactions energy: -55.378 where: short stacking energy: -39.866 Base-Backbone interact. energy: -2.466 local terms energy: -69.664689 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -123.559900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.559900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.559900 (E_RNA) where: Base-Base interactions energy: -57.810 where: short stacking energy: -39.773 Base-Backbone interact. energy: -0.290 local terms energy: -65.459725 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -110.612128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.612128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.612128 (E_RNA) where: Base-Base interactions energy: -53.267 where: short stacking energy: -49.814 Base-Backbone interact. energy: 1.299 local terms energy: -58.644798 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -332.674462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.674462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.674462 (E_RNA) where: Base-Base interactions energy: -211.616 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.625 local terms energy: -120.433086 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -313.595078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.595078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.595078 (E_RNA) where: Base-Base interactions energy: -203.556 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.630 local terms energy: -109.408982 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -30.851 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -315.864930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.864930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.864930 (E_RNA) where: Base-Base interactions energy: -203.564 where: short stacking energy: -121.010 Base-Backbone interact. energy: 0.856 local terms energy: -113.157132 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -296.238725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.238725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.238725 (E_RNA) where: Base-Base interactions energy: -192.366 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.442 local terms energy: -103.431481 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -276.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.180042 (E_RNA) where: Base-Base interactions energy: -179.205 where: short stacking energy: -87.844 Base-Backbone interact. energy: 0.507 local terms energy: -97.481823 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -211.806456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.806456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.806456 (E_RNA) where: Base-Base interactions energy: -126.645 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.348 local terms energy: -84.813299 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -16.687 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: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -151.967913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.967913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.967913 (E_RNA) where: Base-Base interactions energy: -81.146 where: short stacking energy: -51.649 Base-Backbone interact. energy: 3.210 local terms energy: -74.031951 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -126.957897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.957897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.957897 (E_RNA) where: Base-Base interactions energy: -64.959 where: short stacking energy: -46.730 Base-Backbone interact. energy: 0.731 local terms energy: -62.729705 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -113.219108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.219108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.219108 (E_RNA) where: Base-Base interactions energy: -45.280 where: short stacking energy: -41.505 Base-Backbone interact. energy: -0.467 local terms energy: -67.471952 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -10.425 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -105.892692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.892692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.892692 (E_RNA) where: Base-Base interactions energy: -35.536 where: short stacking energy: -35.536 Base-Backbone interact. energy: -0.641 local terms energy: -69.715596 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.365 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -323.298417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.298417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.298417 (E_RNA) where: Base-Base interactions energy: -213.096 where: short stacking energy: -116.921 Base-Backbone interact. energy: -1.218 local terms energy: -108.984727 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -305.424721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.424721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.424721 (E_RNA) where: Base-Base interactions energy: -201.241 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.862 local terms energy: -103.321344 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -29.129 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -312.871037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.871037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.871037 (E_RNA) where: Base-Base interactions energy: -197.935 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.913 local terms energy: -114.022723 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -288.409202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.409202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.409202 (E_RNA) where: Base-Base interactions energy: -189.234 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.360 local terms energy: -98.815854 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -287.013111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.013111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.013111 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -110.764 Base-Backbone interact. energy: -0.295 local terms energy: -93.024221 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -201.898088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.898088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.898088 (E_RNA) where: Base-Base interactions energy: -118.412 where: short stacking energy: -67.697 Base-Backbone interact. energy: 0.257 local terms energy: -83.743638 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -158.216502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.216502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.216502 (E_RNA) where: Base-Base interactions energy: -87.482 where: short stacking energy: -56.067 Base-Backbone interact. energy: -0.113 local terms energy: -70.621810 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -139.439501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.439501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.439501 (E_RNA) where: Base-Base interactions energy: -47.462 where: short stacking energy: -46.788 Base-Backbone interact. energy: -0.218 local terms energy: -91.759831 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -113.810619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.810619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.810619 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -39.502 Base-Backbone interact. energy: -0.060 local terms energy: -73.870881 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -3.306 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -105.332915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.332915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.332915 (E_RNA) where: Base-Base interactions energy: -43.074 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.015 local terms energy: -62.243295 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.325 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -325.351823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.351823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.351823 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.547 local terms energy: -112.446462 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -309.380139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.380139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.380139 (E_RNA) where: Base-Base interactions energy: -199.269 where: short stacking energy: -113.105 Base-Backbone interact. energy: -1.041 local terms energy: -109.070577 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -310.339960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.339960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.339960 (E_RNA) where: Base-Base interactions energy: -206.804 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.713 local terms energy: -102.822085 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -287.789794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.789794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.789794 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.151 local terms energy: -100.818508 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -284.740811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.740811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.740811 (E_RNA) where: Base-Base interactions energy: -185.026 where: short stacking energy: -102.512 Base-Backbone interact. energy: 1.055 local terms energy: -100.770186 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -209.419255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.419255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.419255 (E_RNA) where: Base-Base interactions energy: -117.193 where: short stacking energy: -68.834 Base-Backbone interact. energy: -0.335 local terms energy: -91.891587 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -12.745 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -130.472032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.472032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.472032 (E_RNA) where: Base-Base interactions energy: -63.725 where: short stacking energy: -56.486 Base-Backbone interact. energy: 5.326 local terms energy: -72.072987 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -137.127273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.127273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.127273 (E_RNA) where: Base-Base interactions energy: -56.129 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.002 local terms energy: -80.995671 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -109.190977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.190977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.190977 (E_RNA) where: Base-Base interactions energy: -38.884 where: short stacking energy: -31.097 Base-Backbone interact. energy: -1.245 local terms energy: -69.061679 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -117.269356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.269356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.269356 (E_RNA) where: Base-Base interactions energy: -57.850 where: short stacking energy: -56.096 Base-Backbone interact. energy: -1.270 local terms energy: -58.149915 where: bonds (distance) C4'-P energy: -1.125 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -319.372365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.372365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.372365 (E_RNA) where: Base-Base interactions energy: -210.244 where: short stacking energy: -118.724 Base-Backbone interact. energy: -0.218 local terms energy: -108.910194 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -26.840 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -316.814651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.814651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.814651 (E_RNA) where: Base-Base interactions energy: -203.732 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.027 local terms energy: -113.055921 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -312.075722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.075722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.075722 (E_RNA) where: Base-Base interactions energy: -210.575 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.912 local terms energy: -100.588753 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -314.310828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.310828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.310828 (E_RNA) where: Base-Base interactions energy: -204.808 where: short stacking energy: -113.763 Base-Backbone interact. energy: -0.715 local terms energy: -108.787473 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -28.695 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -285.249037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.249037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.249037 (E_RNA) where: Base-Base interactions energy: -186.392 where: short stacking energy: -112.079 Base-Backbone interact. energy: -1.113 local terms energy: -97.743836 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -206.265982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.265982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.265982 (E_RNA) where: Base-Base interactions energy: -126.077 where: short stacking energy: -78.165 Base-Backbone interact. energy: -0.146 local terms energy: -80.042756 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -146.575308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.575308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.575308 (E_RNA) where: Base-Base interactions energy: -72.516 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.855 local terms energy: -73.203975 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.436 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -133.711669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.711669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.711669 (E_RNA) where: Base-Base interactions energy: -67.728 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.231 local terms energy: -65.752587 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -1.382 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -131.748976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.748976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.748976 (E_RNA) where: Base-Base interactions energy: -53.038 where: short stacking energy: -48.490 Base-Backbone interact. energy: -0.435 local terms energy: -78.276428 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.430 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -117.750053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.750053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.750053 (E_RNA) where: Base-Base interactions energy: -45.986 where: short stacking energy: -41.071 Base-Backbone interact. energy: -0.182 local terms energy: -71.582442 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -10.849 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -323.589362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.589362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.589362 (E_RNA) where: Base-Base interactions energy: -216.977 where: short stacking energy: -117.555 Base-Backbone interact. energy: -0.291 local terms energy: -106.321049 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -28.433 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: 121 Temperature: 0.950000 Total energy: -310.396808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.396808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.396808 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.206 local terms energy: -112.990424 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -308.178749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.178749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.178749 (E_RNA) where: Base-Base interactions energy: -197.537 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.053 local terms energy: -110.588872 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -299.997630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.997630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.997630 (E_RNA) where: Base-Base interactions energy: -193.959 where: short stacking energy: -102.026 Base-Backbone interact. energy: -1.433 local terms energy: -104.605934 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -286.246353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.246353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.246353 (E_RNA) where: Base-Base interactions energy: -183.010 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.247 local terms energy: -102.989214 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -205.300079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.300079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.300079 (E_RNA) where: Base-Base interactions energy: -121.226 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.109 local terms energy: -83.964778 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -12.154 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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -144.669601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.669601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.669601 (E_RNA) where: Base-Base interactions energy: -71.563 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.084 local terms energy: -73.022516 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -111.464528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.464528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.464528 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -45.477 Base-Backbone interact. energy: -0.275 local terms energy: -65.712475 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -115.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.063618 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -26.952 Base-Backbone interact. energy: 0.541 local terms energy: -71.555220 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: 3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -117.338594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.338594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.338594 (E_RNA) where: Base-Base interactions energy: -47.597 where: short stacking energy: -34.068 Base-Backbone interact. energy: -0.984 local terms energy: -68.758280 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -8.375 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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -312.728131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.728131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.728131 (E_RNA) where: Base-Base interactions energy: -203.977 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.747 local terms energy: -108.004413 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -314.487181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.487181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.487181 (E_RNA) where: Base-Base interactions energy: -205.971 where: short stacking energy: -113.126 Base-Backbone interact. energy: -1.719 local terms energy: -106.797469 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -30.842 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -308.564290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.564290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.564290 (E_RNA) where: Base-Base interactions energy: -195.530 where: short stacking energy: -109.315 Base-Backbone interact. energy: -0.586 local terms energy: -112.449083 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -31.273 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -314.177762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.177762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.177762 (E_RNA) where: Base-Base interactions energy: -192.830 where: short stacking energy: -107.127 Base-Backbone interact. energy: -2.484 local terms energy: -118.863703 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -293.501215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.501215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.501215 (E_RNA) where: Base-Base interactions energy: -190.681 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.125 local terms energy: -102.695971 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -211.254434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.254434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.254434 (E_RNA) where: Base-Base interactions energy: -121.077 where: short stacking energy: -76.601 Base-Backbone interact. energy: 0.272 local terms energy: -90.449882 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -146.688944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.688944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.688944 (E_RNA) where: Base-Base interactions energy: -63.395 where: short stacking energy: -63.395 Base-Backbone interact. energy: -0.340 local terms energy: -82.953761 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.807 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: 122 Temperature: 1.250000 Total energy: -158.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.116488 (E_RNA) where: Base-Base interactions energy: -80.384 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.051 local terms energy: -77.680953 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -125.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.356596 (E_RNA) where: Base-Base interactions energy: -57.347 where: short stacking energy: -57.347 Base-Backbone interact. energy: -0.365 local terms energy: -67.644284 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -13.409 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -122.982666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.982666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.982666 (E_RNA) where: Base-Base interactions energy: -58.332 where: short stacking energy: -58.332 Base-Backbone interact. energy: -0.083 local terms energy: -64.567103 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -321.420453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.420453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.420453 (E_RNA) where: Base-Base interactions energy: -202.392 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.653 local terms energy: -118.374815 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -316.546595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.546595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.546595 (E_RNA) where: Base-Base interactions energy: -205.941 where: short stacking energy: -108.461 Base-Backbone interact. energy: -0.414 local terms energy: -110.190947 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -30.853 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -298.325237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.325237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.325237 (E_RNA) where: Base-Base interactions energy: -197.639 where: short stacking energy: -107.420 Base-Backbone interact. energy: -0.010 local terms energy: -100.676529 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -27.101 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: 123 Temperature: 1.050000 Total energy: -295.901188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.901188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.901188 (E_RNA) where: Base-Base interactions energy: -188.624 where: short stacking energy: -112.915 Base-Backbone interact. energy: -1.150 local terms energy: -106.127368 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -292.159047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.159047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.159047 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -109.068 Base-Backbone interact. energy: 1.510 local terms energy: -99.852273 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -225.137532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.137532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.137532 (E_RNA) where: Base-Base interactions energy: -132.741 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.766 local terms energy: -91.630469 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -23.937 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: 123 Temperature: 1.200000 Total energy: -139.603248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.603248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.603248 (E_RNA) where: Base-Base interactions energy: -63.280 where: short stacking energy: -59.658 Base-Backbone interact. energy: -0.217 local terms energy: -76.106121 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -10.115 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -123.395938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.395938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.395938 (E_RNA) where: Base-Base interactions energy: -60.120 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.603 local terms energy: -62.672999 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -120.146631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.146631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.146631 (E_RNA) where: Base-Base interactions energy: -55.220 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.033 local terms energy: -64.893610 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -11.163 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: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -115.569685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.569685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.569685 (E_RNA) where: Base-Base interactions energy: -54.877 where: short stacking energy: -52.616 Base-Backbone interact. energy: 0.099 local terms energy: -60.791641 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -2.088 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -326.119046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.119046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.119046 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -118.516 Base-Backbone interact. energy: -1.166 local terms energy: -108.344587 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -309.357659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.357659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.357659 (E_RNA) where: Base-Base interactions energy: -205.361 where: short stacking energy: -113.170 Base-Backbone interact. energy: -1.127 local terms energy: -102.869619 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -301.646627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.646627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.646627 (E_RNA) where: Base-Base interactions energy: -191.043 where: short stacking energy: -104.914 Base-Backbone interact. energy: -2.100 local terms energy: -108.502794 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -317.315804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.315804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.315804 (E_RNA) where: Base-Base interactions energy: -203.298 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.046 local terms energy: -113.971606 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -293.896389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.896389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.896389 (E_RNA) where: Base-Base interactions energy: -186.994 where: short stacking energy: -98.971 Base-Backbone interact. energy: -0.892 local terms energy: -106.009542 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -200.616444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.616444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.616444 (E_RNA) where: Base-Base interactions energy: -112.090 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.487 local terms energy: -88.039503 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -135.382225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.382225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.382225 (E_RNA) where: Base-Base interactions energy: -58.388 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.064 local terms energy: -76.930852 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -132.391134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.391134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.391134 (E_RNA) where: Base-Base interactions energy: -63.483 where: short stacking energy: -57.629 Base-Backbone interact. energy: 1.271 local terms energy: -70.178889 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -11.394 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -117.107422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.107422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.107422 (E_RNA) where: Base-Base interactions energy: -52.901 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.294 local terms energy: -63.912496 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: 2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -113.535726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.535726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.535726 (E_RNA) where: Base-Base interactions energy: -44.633 where: short stacking energy: -40.104 Base-Backbone interact. energy: -0.382 local terms energy: -68.519862 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -319.065027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.065027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.065027 (E_RNA) where: Base-Base interactions energy: -206.833 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.222 local terms energy: -112.010331 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -298.926032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.926032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.926032 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.591 local terms energy: -96.461572 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -28.671 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -313.789898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.789898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.789898 (E_RNA) where: Base-Base interactions energy: -198.366 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.538 local terms energy: -114.885968 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -32.406 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: 125 Temperature: 1.050000 Total energy: -300.101533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.101533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.101533 (E_RNA) where: Base-Base interactions energy: -185.022 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.162 local terms energy: -114.918205 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -294.129678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.129678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.129678 (E_RNA) where: Base-Base interactions energy: -191.224 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.291 local terms energy: -102.615039 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -154.887825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.887825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.887825 (E_RNA) where: Base-Base interactions energy: -76.243 where: short stacking energy: -67.917 Base-Backbone interact. energy: -0.213 local terms energy: -78.431338 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -207.937470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.937470 (E_RNA) where: Base-Base interactions energy: -125.578 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.493 local terms energy: -81.866598 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -133.961274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.961274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.961274 (E_RNA) where: Base-Base interactions energy: -72.429 where: short stacking energy: -67.729 Base-Backbone interact. energy: 0.061 local terms energy: -61.593393 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -120.551942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.551942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.551942 (E_RNA) where: Base-Base interactions energy: -54.491 where: short stacking energy: -41.337 Base-Backbone interact. energy: -0.054 local terms energy: -66.006159 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -6.050 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -114.186777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.186777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.186777 (E_RNA) where: Base-Base interactions energy: -52.738 where: short stacking energy: -31.382 Base-Backbone interact. energy: 1.273 local terms energy: -62.721205 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: 3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -318.797147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.797147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.797147 (E_RNA) where: Base-Base interactions energy: -202.328 where: short stacking energy: -108.259 Base-Backbone interact. energy: -0.292 local terms energy: -116.177011 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.572 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -308.586718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.586718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.586718 (E_RNA) where: Base-Base interactions energy: -196.128 where: short stacking energy: -106.003 Base-Backbone interact. energy: -1.423 local terms energy: -111.035537 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.915 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: 126 Temperature: 1.000000 Total energy: -300.734864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.734864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.734864 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.705 local terms energy: -108.441681 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -306.569679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.569679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.569679 (E_RNA) where: Base-Base interactions energy: -194.090 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.897 local terms energy: -111.582159 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -32.566 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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -293.674531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.674531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.674531 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -97.471 Base-Backbone interact. energy: -0.444 local terms energy: -100.077312 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -150.637876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.637876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.637876 (E_RNA) where: Base-Base interactions energy: -64.218 where: short stacking energy: -64.218 Base-Backbone interact. energy: -0.097 local terms energy: -86.322891 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.927 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -224.203176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.203176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.203176 (E_RNA) where: Base-Base interactions energy: -130.102 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.031 local terms energy: -94.070260 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -123.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.223605 (E_RNA) where: Base-Base interactions energy: -49.411 where: short stacking energy: -49.411 Base-Backbone interact. energy: -0.073 local terms energy: -73.739715 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -7.278 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: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -112.717250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.717250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.717250 (E_RNA) where: Base-Base interactions energy: -47.754 where: short stacking energy: -42.484 Base-Backbone interact. energy: 1.866 local terms energy: -66.829493 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.041 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -116.564352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.564352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.564352 (E_RNA) where: Base-Base interactions energy: -43.793 where: short stacking energy: -42.319 Base-Backbone interact. energy: -0.252 local terms energy: -72.519294 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -318.239538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.239538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.239538 (E_RNA) where: Base-Base interactions energy: -201.495 where: short stacking energy: -112.916 Base-Backbone interact. energy: -1.798 local terms energy: -114.946560 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -29.288 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -307.585882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.585882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.585882 (E_RNA) where: Base-Base interactions energy: -206.856 where: short stacking energy: -108.289 Base-Backbone interact. energy: -2.305 local terms energy: -98.425264 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -24.689 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -291.593070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.593070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.593070 (E_RNA) where: Base-Base interactions energy: -183.514 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.884 local terms energy: -107.194339 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -24.680 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: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -305.073525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.073525 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -106.682 Base-Backbone interact. energy: -0.668 local terms energy: -105.644685 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -31.396 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -299.675126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.675126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675126 (E_RNA) where: Base-Base interactions energy: -199.442 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.522 local terms energy: -99.710659 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -194.698699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.698699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.698699 (E_RNA) where: Base-Base interactions energy: -124.042 where: short stacking energy: -72.730 Base-Backbone interact. energy: 1.409 local terms energy: -72.066035 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -129.880685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.880685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.880685 (E_RNA) where: Base-Base interactions energy: -58.516 where: short stacking energy: -58.516 Base-Backbone interact. energy: -0.345 local terms energy: -71.019730 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -13.977 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -138.661457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.661457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.661457 (E_RNA) where: Base-Base interactions energy: -60.229 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.226 local terms energy: -78.206506 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -119.548986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.548986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.548986 (E_RNA) where: Base-Base interactions energy: -55.910 where: short stacking energy: -56.234 Base-Backbone interact. energy: -0.670 local terms energy: -62.968961 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -6.379 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -8.024 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -104.332735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.332735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.332735 (E_RNA) where: Base-Base interactions energy: -49.455 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.862 local terms energy: -54.015483 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -2.076 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: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -331.183896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.183896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.183896 (E_RNA) where: Base-Base interactions energy: -216.726 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.086 local terms energy: -114.372392 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -327.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.128355 (E_RNA) where: Base-Base interactions energy: -209.215 where: short stacking energy: -115.250 Base-Backbone interact. energy: -1.007 local terms energy: -116.906530 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -304.187840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.187840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.187840 (E_RNA) where: Base-Base interactions energy: -198.892 where: short stacking energy: -111.735 Base-Backbone interact. energy: -1.002 local terms energy: -104.294618 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -293.964508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.964508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.964508 (E_RNA) where: Base-Base interactions energy: -191.136 where: short stacking energy: -100.232 Base-Backbone interact. energy: -1.829 local terms energy: -100.999548 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -297.437702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.437702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.437702 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.068 local terms energy: -101.394865 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -23.803 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -208.504014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.504014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.504014 (E_RNA) where: Base-Base interactions energy: -115.642 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.843 local terms energy: -92.019323 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -154.852835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.852835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.852835 (E_RNA) where: Base-Base interactions energy: -71.919 where: short stacking energy: -70.929 Base-Backbone interact. energy: -1.984 local terms energy: -80.949957 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -13.178 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: 128 Temperature: 1.250000 Total energy: -140.987991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.987991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.987991 (E_RNA) where: Base-Base interactions energy: -56.454 where: short stacking energy: -56.454 Base-Backbone interact. energy: -0.083 local terms energy: -84.451063 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -118.838900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.838900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.838900 (E_RNA) where: Base-Base interactions energy: -44.287 where: short stacking energy: -44.287 Base-Backbone interact. energy: -0.164 local terms energy: -74.388773 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -149.632722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.632722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.632722 (E_RNA) where: Base-Base interactions energy: -66.157 where: short stacking energy: -48.730 Base-Backbone interact. energy: 1.794 local terms energy: -85.269853 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -324.921678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.921678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921678 (E_RNA) where: Base-Base interactions energy: -211.331 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.115 local terms energy: -113.476020 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -327.103315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.103315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.103315 (E_RNA) where: Base-Base interactions energy: -219.575 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.518 local terms energy: -107.010192 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -29.354 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -315.761813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.761813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.761813 (E_RNA) where: Base-Base interactions energy: -205.941 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.055 local terms energy: -109.765696 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -32.319 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: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -298.181773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.181773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.181773 (E_RNA) where: Base-Base interactions energy: -197.750 where: short stacking energy: -109.261 Base-Backbone interact. energy: -0.292 local terms energy: -100.139649 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -289.404895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.404895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.404895 (E_RNA) where: Base-Base interactions energy: -185.642 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.344 local terms energy: -103.419071 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -212.124062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.124062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.124062 (E_RNA) where: Base-Base interactions energy: -129.377 where: short stacking energy: -75.794 Base-Backbone interact. energy: 0.354 local terms energy: -83.100908 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -11.639 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: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -148.584765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.584765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.584765 (E_RNA) where: Base-Base interactions energy: -82.808 where: short stacking energy: -46.746 Base-Backbone interact. energy: -0.285 local terms energy: -65.491242 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -129.431778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.431778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.431778 (E_RNA) where: Base-Base interactions energy: -57.780 where: short stacking energy: -57.780 Base-Backbone interact. energy: -0.200 local terms energy: -71.451245 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -106.314893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.314893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.314893 (E_RNA) where: Base-Base interactions energy: -54.335 where: short stacking energy: -40.008 Base-Backbone interact. energy: 0.004 local terms energy: -51.983818 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -114.986761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.986761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.986761 (E_RNA) where: Base-Base interactions energy: -48.467 where: short stacking energy: -43.859 Base-Backbone interact. energy: -0.540 local terms energy: -65.979615 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -320.818143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.818143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818143 (E_RNA) where: Base-Base interactions energy: -212.193 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.832 local terms energy: -107.793359 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -317.312005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.312005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.312005 (E_RNA) where: Base-Base interactions energy: -210.613 where: short stacking energy: -123.493 Base-Backbone interact. energy: -0.751 local terms energy: -105.948125 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -308.742082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.742082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.742082 (E_RNA) where: Base-Base interactions energy: -192.697 where: short stacking energy: -116.115 Base-Backbone interact. energy: -1.140 local terms energy: -114.904400 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -297.960827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.960827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.960827 (E_RNA) where: Base-Base interactions energy: -194.280 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.497 local terms energy: -103.184165 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -28.277 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -298.823220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.823220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.823220 (E_RNA) where: Base-Base interactions energy: -192.381 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.246 local terms energy: -106.196552 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -200.187124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.187124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.187124 (E_RNA) where: Base-Base interactions energy: -119.753 where: short stacking energy: -68.999 Base-Backbone interact. energy: -0.754 local terms energy: -79.679724 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -124.348972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.348972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.348972 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -47.937 Base-Backbone interact. energy: 0.826 local terms energy: -63.689900 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.325 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -141.244855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.244855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.244855 (E_RNA) where: Base-Base interactions energy: -58.266 where: short stacking energy: -51.052 Base-Backbone interact. energy: -0.664 local terms energy: -82.315334 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -12.401 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: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -122.369949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.369949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.369949 (E_RNA) where: Base-Base interactions energy: -51.046 where: short stacking energy: -48.668 Base-Backbone interact. energy: -1.282 local terms energy: -70.041563 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -5.608 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -118.698298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.698298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.698298 (E_RNA) where: Base-Base interactions energy: -59.365 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.196 local terms energy: -59.136593 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -318.187166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.187166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.187166 (E_RNA) where: Base-Base interactions energy: -208.291 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.128 local terms energy: -109.767682 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -309.019397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.019397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.019397 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -111.088 Base-Backbone interact. energy: 0.062 local terms energy: -108.876688 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -27.058 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -303.328935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.328935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.328935 (E_RNA) where: Base-Base interactions energy: -195.517 where: short stacking energy: -102.216 Base-Backbone interact. energy: -0.902 local terms energy: -106.910159 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -302.821955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.821955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.821955 (E_RNA) where: Base-Base interactions energy: -194.205 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.013 local terms energy: -108.604175 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -296.502549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.502549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.502549 (E_RNA) where: Base-Base interactions energy: -189.613 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.921 local terms energy: -105.969139 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -26.095 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -202.695853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.695853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.695853 (E_RNA) where: Base-Base interactions energy: -119.196 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.270 local terms energy: -83.230011 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -141.248462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.248462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.248462 (E_RNA) where: Base-Base interactions energy: -61.567 where: short stacking energy: -61.567 Base-Backbone interact. energy: -0.090 local terms energy: -79.591437 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -117.894786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.894786 (E_RNA) where: Base-Base interactions energy: -49.181 where: short stacking energy: -41.004 Base-Backbone interact. energy: 0.141 local terms energy: -68.854338 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -11.784 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -136.892663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.892663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.892663 (E_RNA) where: Base-Base interactions energy: -67.928 where: short stacking energy: -50.616 Base-Backbone interact. energy: -0.508 local terms energy: -68.456156 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -121.578441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.578441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.578441 (E_RNA) where: Base-Base interactions energy: -57.791 where: short stacking energy: -52.698 Base-Backbone interact. energy: -0.923 local terms energy: -62.864654 where: bonds (distance) C4'-P energy: -7.939 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -319.596646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.596646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.596646 (E_RNA) where: Base-Base interactions energy: -202.699 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.848 local terms energy: -116.049488 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.467 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: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -316.717039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.717039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.717039 (E_RNA) where: Base-Base interactions energy: -203.437 where: short stacking energy: -115.033 Base-Backbone interact. energy: -1.591 local terms energy: -111.688847 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -307.292581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.292581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.292581 (E_RNA) where: Base-Base interactions energy: -201.086 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.996 local terms energy: -105.211402 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -30.288 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -303.670787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.670787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.670787 (E_RNA) where: Base-Base interactions energy: -191.255 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.292 local terms energy: -112.124003 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -27.693 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -294.701924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.701924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.701924 (E_RNA) where: Base-Base interactions energy: -192.349 where: short stacking energy: -106.182 Base-Backbone interact. energy: 0.383 local terms energy: -102.736328 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -230.926796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.926796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.926796 (E_RNA) where: Base-Base interactions energy: -157.410 where: short stacking energy: -76.488 Base-Backbone interact. energy: -2.141 local terms energy: -71.376297 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -5.729 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -138.505786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.505786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.505786 (E_RNA) where: Base-Base interactions energy: -59.559 where: short stacking energy: -59.559 Base-Backbone interact. energy: -0.093 local terms energy: -78.854002 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -133.441106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.441106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.441106 (E_RNA) where: Base-Base interactions energy: -53.287 where: short stacking energy: -52.324 Base-Backbone interact. energy: 0.300 local terms energy: -80.454182 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.044 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -109.070699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.070699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.070699 (E_RNA) where: Base-Base interactions energy: -44.897 where: short stacking energy: -34.122 Base-Backbone interact. energy: 0.651 local terms energy: -64.824565 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -106.868522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.868522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.868522 (E_RNA) where: Base-Base interactions energy: -37.051 where: short stacking energy: -35.845 Base-Backbone interact. energy: -0.308 local terms energy: -69.509691 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -14.354 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -319.476135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.476135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.476135 (E_RNA) where: Base-Base interactions energy: -209.037 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.945 local terms energy: -109.493946 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -310.445371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.445371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.445371 (E_RNA) where: Base-Base interactions energy: -200.155 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.812 local terms energy: -109.477647 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -31.196 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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -302.290515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.290515 (E_RNA) where: Base-Base interactions energy: -192.839 where: short stacking energy: -109.720 Base-Backbone interact. energy: -1.826 local terms energy: -107.625934 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -301.648087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.648087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.648087 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.204 local terms energy: -102.577923 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -292.596654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.596654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.596654 (E_RNA) where: Base-Base interactions energy: -190.381 where: short stacking energy: -105.635 Base-Backbone interact. energy: -0.382 local terms energy: -101.832890 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -257.524391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.524391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.524391 (E_RNA) where: Base-Base interactions energy: -169.199 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.147 local terms energy: -88.178356 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -148.659240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.659240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.659240 (E_RNA) where: Base-Base interactions energy: -70.996 where: short stacking energy: -70.996 Base-Backbone interact. energy: -0.458 local terms energy: -77.205732 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -126.516942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.516942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.516942 (E_RNA) where: Base-Base interactions energy: -56.891 where: short stacking energy: -52.372 Base-Backbone interact. energy: -0.260 local terms energy: -69.365644 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -9.958 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: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -117.808785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.808785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.808785 (E_RNA) where: Base-Base interactions energy: -47.662 where: short stacking energy: -40.035 Base-Backbone interact. energy: 0.243 local terms energy: -70.390196 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: 1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -120.402229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.402229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.402229 (E_RNA) where: Base-Base interactions energy: -56.466 where: short stacking energy: -32.411 Base-Backbone interact. energy: -0.046 local terms energy: -63.890255 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -5.725 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: 134 Temperature: 0.900000 Total energy: -327.774339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.774339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.774339 (E_RNA) where: Base-Base interactions energy: -213.640 where: short stacking energy: -125.393 Base-Backbone interact. energy: -0.076 local terms energy: -114.058058 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -34.898 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -315.245000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.245000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.245000 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -119.673 Base-Backbone interact. energy: -1.301 local terms energy: -107.488079 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -28.791 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -305.373487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.373487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.373487 (E_RNA) where: Base-Base interactions energy: -195.537 where: short stacking energy: -118.334 Base-Backbone interact. energy: -1.902 local terms energy: -107.935207 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -26.361 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -297.095934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.095934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.095934 (E_RNA) where: Base-Base interactions energy: -194.439 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.005 local terms energy: -102.651929 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -285.873376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.873376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.873376 (E_RNA) where: Base-Base interactions energy: -180.079 where: short stacking energy: -95.462 Base-Backbone interact. energy: -0.240 local terms energy: -105.554293 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -253.297570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.297570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.297570 (E_RNA) where: Base-Base interactions energy: -159.382 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.623 local terms energy: -93.291914 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -122.385514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.385514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.385514 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -39.888 Base-Backbone interact. energy: -0.469 local terms energy: -77.681749 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -14.296 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -128.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.101590 (E_RNA) where: Base-Base interactions energy: -49.232 where: short stacking energy: -45.111 Base-Backbone interact. energy: 1.558 local terms energy: -80.427921 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.709 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -116.309537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.309537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.309537 (E_RNA) where: Base-Base interactions energy: -54.936 where: short stacking energy: -47.192 Base-Backbone interact. energy: -0.113 local terms energy: -61.260100 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -125.454854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.454854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.454854 (E_RNA) where: Base-Base interactions energy: -56.327 where: short stacking energy: -54.441 Base-Backbone interact. energy: -0.272 local terms energy: -68.855795 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -319.266605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.266605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.266605 (E_RNA) where: Base-Base interactions energy: -204.260 where: short stacking energy: -117.049 Base-Backbone interact. energy: -0.871 local terms energy: -114.136193 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -321.543415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543415 (E_RNA) where: Base-Base interactions energy: -212.016 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.814 local terms energy: -108.713826 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -312.870941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.870941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.870941 (E_RNA) where: Base-Base interactions energy: -202.090 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.837 local terms energy: -109.943472 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -307.119183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.119183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.119183 (E_RNA) where: Base-Base interactions energy: -194.480 where: short stacking energy: -109.907 Base-Backbone interact. energy: -1.586 local terms energy: -111.053448 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -299.797740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.797740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.797740 (E_RNA) where: Base-Base interactions energy: -193.105 where: short stacking energy: -113.526 Base-Backbone interact. energy: -0.752 local terms energy: -105.941088 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -246.129129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.129129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.129129 (E_RNA) where: Base-Base interactions energy: -166.171 where: short stacking energy: -78.993 Base-Backbone interact. energy: -1.102 local terms energy: -78.855561 where: bonds (distance) C4'-P energy: -9.786 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -13.572 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: 135 Temperature: 1.200000 Total energy: -151.404796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.404796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.404796 (E_RNA) where: Base-Base interactions energy: -76.919 where: short stacking energy: -70.998 Base-Backbone interact. energy: -1.140 local terms energy: -73.345401 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -136.926010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.926010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.926010 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -71.493 Base-Backbone interact. energy: -0.220 local terms energy: -65.213143 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -117.005833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.005833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.005833 (E_RNA) where: Base-Base interactions energy: -48.063 where: short stacking energy: -46.697 Base-Backbone interact. energy: -0.315 local terms energy: -68.627344 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -117.708238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.708238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.708238 (E_RNA) where: Base-Base interactions energy: -55.386 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.308 local terms energy: -62.014482 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.596 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -318.626800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.626800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.626800 (E_RNA) where: Base-Base interactions energy: -205.155 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.632 local terms energy: -112.839998 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -31.035 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -312.022926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.022926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.022926 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -110.679 Base-Backbone interact. energy: -1.466 local terms energy: -108.768328 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -302.781271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.781271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.781271 (E_RNA) where: Base-Base interactions energy: -196.823 where: short stacking energy: -109.256 Base-Backbone interact. energy: -0.009 local terms energy: -105.949702 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -28.022 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -307.990918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.990918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.990918 (E_RNA) where: Base-Base interactions energy: -195.059 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.502 local terms energy: -112.430076 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -301.433363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.433363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.433363 (E_RNA) where: Base-Base interactions energy: -199.949 where: short stacking energy: -109.112 Base-Backbone interact. energy: -0.301 local terms energy: -101.182779 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -232.983140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.983140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.983140 (E_RNA) where: Base-Base interactions energy: -148.991 where: short stacking energy: -81.635 Base-Backbone interact. energy: -0.114 local terms energy: -83.878416 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -148.308077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.308077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.308077 (E_RNA) where: Base-Base interactions energy: -75.744 where: short stacking energy: -72.956 Base-Backbone interact. energy: 1.054 local terms energy: -73.617571 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.332 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -124.801564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.801564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.801564 (E_RNA) where: Base-Base interactions energy: -51.261 where: short stacking energy: -44.412 Base-Backbone interact. energy: -0.302 local terms energy: -73.238399 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -114.119273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.119273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.119273 (E_RNA) where: Base-Base interactions energy: -41.802 where: short stacking energy: -41.110 Base-Backbone interact. energy: 1.755 local terms energy: -74.072985 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -113.157292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.157292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.157292 (E_RNA) where: Base-Base interactions energy: -50.022 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.288 local terms energy: -62.846995 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -315.627754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.627754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.627754 (E_RNA) where: Base-Base interactions energy: -202.039 where: short stacking energy: -119.401 Base-Backbone interact. energy: -0.846 local terms energy: -112.743364 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -298.891724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.891724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.891724 (E_RNA) where: Base-Base interactions energy: -192.752 where: short stacking energy: -105.751 Base-Backbone interact. energy: -1.372 local terms energy: -104.767473 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -310.347684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.347684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.347684 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.027 local terms energy: -101.514294 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -25.512 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: 137 Temperature: 1.050000 Total energy: -292.800357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.800357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.800357 (E_RNA) where: Base-Base interactions energy: -187.644 where: short stacking energy: -108.484 Base-Backbone interact. energy: -1.553 local terms energy: -103.603756 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -283.336864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.336864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.336864 (E_RNA) where: Base-Base interactions energy: -188.839 where: short stacking energy: -101.204 Base-Backbone interact. energy: -0.264 local terms energy: -94.234335 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -246.526674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.526674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.526674 (E_RNA) where: Base-Base interactions energy: -153.243 where: short stacking energy: -90.766 Base-Backbone interact. energy: -1.191 local terms energy: -92.092584 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -25.995 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -140.915746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.915746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.915746 (E_RNA) where: Base-Base interactions energy: -61.211 where: short stacking energy: -61.211 Base-Backbone interact. energy: -0.245 local terms energy: -79.460396 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -112.482381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.482381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.482381 (E_RNA) where: Base-Base interactions energy: -52.813 where: short stacking energy: -52.813 Base-Backbone interact. energy: -0.154 local terms energy: -59.514929 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -111.857066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.857066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.857066 (E_RNA) where: Base-Base interactions energy: -52.746 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.300 local terms energy: -58.811221 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: 3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -108.189676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.189676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.189676 (E_RNA) where: Base-Base interactions energy: -41.634 where: short stacking energy: -41.634 Base-Backbone interact. energy: -0.383 local terms energy: -66.173041 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -320.681777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.681777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.681777 (E_RNA) where: Base-Base interactions energy: -204.211 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.749 local terms energy: -115.721659 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -311.731670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.731670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.731670 (E_RNA) where: Base-Base interactions energy: -201.380 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.750 local terms energy: -109.601369 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -31.530 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -300.006238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.006238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.006238 (E_RNA) where: Base-Base interactions energy: -198.025 where: short stacking energy: -110.179 Base-Backbone interact. energy: 0.000 local terms energy: -101.981510 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -287.215215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.215215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.215215 (E_RNA) where: Base-Base interactions energy: -184.397 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.007 local terms energy: -102.810636 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -294.814171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.814171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.814171 (E_RNA) where: Base-Base interactions energy: -195.070 where: short stacking energy: -109.224 Base-Backbone interact. energy: -0.182 local terms energy: -99.561704 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -269.465141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.465141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.465141 (E_RNA) where: Base-Base interactions energy: -168.859 where: short stacking energy: -106.186 Base-Backbone interact. energy: -2.324 local terms energy: -98.282560 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -132.535314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.535314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.535314 (E_RNA) where: Base-Base interactions energy: -55.574 where: short stacking energy: -54.774 Base-Backbone interact. energy: -0.150 local terms energy: -76.811471 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -118.232806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232806 (E_RNA) where: Base-Base interactions energy: -59.095 where: short stacking energy: -53.665 Base-Backbone interact. energy: 0.866 local terms energy: -60.003727 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -110.811781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.811781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.811781 (E_RNA) where: Base-Base interactions energy: -50.631 where: short stacking energy: -44.435 Base-Backbone interact. energy: -0.058 local terms energy: -60.122961 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -106.502119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.502119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.502119 (E_RNA) where: Base-Base interactions energy: -52.941 where: short stacking energy: -47.632 Base-Backbone interact. energy: 1.690 local terms energy: -55.251208 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -315.218004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.218004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.218004 (E_RNA) where: Base-Base interactions energy: -203.743 where: short stacking energy: -116.227 Base-Backbone interact. energy: -0.255 local terms energy: -111.220581 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -319.408478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.408478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.408478 (E_RNA) where: Base-Base interactions energy: -203.087 where: short stacking energy: -115.751 Base-Backbone interact. energy: -0.912 local terms energy: -115.410095 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -299.853537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.853537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.853537 (E_RNA) where: Base-Base interactions energy: -193.192 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.586 local terms energy: -106.075882 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -303.469815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.469815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.469815 (E_RNA) where: Base-Base interactions energy: -205.264 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.010 local terms energy: -98.195591 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -261.408888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.408888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.408888 (E_RNA) where: Base-Base interactions energy: -159.564 where: short stacking energy: -99.771 Base-Backbone interact. energy: -0.004 local terms energy: -101.840436 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -263.443953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.443953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.443953 (E_RNA) where: Base-Base interactions energy: -181.129 where: short stacking energy: -99.804 Base-Backbone interact. energy: -1.298 local terms energy: -81.016808 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -137.354374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.354374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.354374 (E_RNA) where: Base-Base interactions energy: -59.395 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.043 local terms energy: -77.916417 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -9.251 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -112.904051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.904051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.904051 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.359 local terms energy: -70.187818 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.607 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -122.165448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.165448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.165448 (E_RNA) where: Base-Base interactions energy: -46.821 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.055 local terms energy: -75.288683 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -7.680 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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -132.167791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.167791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.167791 (E_RNA) where: Base-Base interactions energy: -58.264 where: short stacking energy: -55.274 Base-Backbone interact. energy: 2.369 local terms energy: -76.272920 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -314.413070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.413070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.413070 (E_RNA) where: Base-Base interactions energy: -199.762 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.000 local terms energy: -114.651118 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -308.064344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.064344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.064344 (E_RNA) where: Base-Base interactions energy: -204.477 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.495 local terms energy: -103.092887 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -26.081 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: 140 Temperature: 1.000000 Total energy: -304.057033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.057033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.057033 (E_RNA) where: Base-Base interactions energy: -196.873 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.783 local terms energy: -106.400899 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -290.339511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.339511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.339511 (E_RNA) where: Base-Base interactions energy: -183.856 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.063 local terms energy: -106.420263 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -263.362648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.362648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.362648 (E_RNA) where: Base-Base interactions energy: -162.819 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.061 local terms energy: -100.483427 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -247.966235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.966235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.966235 (E_RNA) where: Base-Base interactions energy: -153.072 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.284 local terms energy: -94.610450 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -120.060566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.060566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.060566 (E_RNA) where: Base-Base interactions energy: -50.186 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.097 local terms energy: -69.777308 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -141.403145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.403145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.403145 (E_RNA) where: Base-Base interactions energy: -66.533 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.386 local terms energy: -74.483653 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.674 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -131.691794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.691794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.691794 (E_RNA) where: Base-Base interactions energy: -59.479 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.636 local terms energy: -71.576892 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -9.673 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -117.942670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.942670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.942670 (E_RNA) where: Base-Base interactions energy: -42.758 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.422 local terms energy: -74.763084 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -307.612228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.612228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.612228 (E_RNA) where: Base-Base interactions energy: -194.753 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.326 local terms energy: -112.533408 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -306.416484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.416484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.416484 (E_RNA) where: Base-Base interactions energy: -198.219 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.018 local terms energy: -108.178878 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -30.867 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -307.717421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.717421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.717421 (E_RNA) where: Base-Base interactions energy: -199.887 where: short stacking energy: -110.175 Base-Backbone interact. energy: -1.780 local terms energy: -106.051220 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -282.985668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.985668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.985668 (E_RNA) where: Base-Base interactions energy: -182.329 where: short stacking energy: -96.049 Base-Backbone interact. energy: -0.325 local terms energy: -100.331442 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -278.706634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.706634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.706634 (E_RNA) where: Base-Base interactions energy: -167.802 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.686 local terms energy: -110.218328 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -24.110 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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -252.540352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.540352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.540352 (E_RNA) where: Base-Base interactions energy: -156.865 where: short stacking energy: -92.293 Base-Backbone interact. energy: -0.385 local terms energy: -95.290237 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -146.195301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.195301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.195301 (E_RNA) where: Base-Base interactions energy: -68.866 where: short stacking energy: -68.866 Base-Backbone interact. energy: -0.851 local terms energy: -76.478736 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -150.148084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.148084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.148084 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.169 local terms energy: -79.142529 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -126.347951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.347951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.347951 (E_RNA) where: Base-Base interactions energy: -55.711 where: short stacking energy: -41.845 Base-Backbone interact. energy: -0.438 local terms energy: -70.199238 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -10.065 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -99.492483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.492483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.492483 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.787 local terms energy: -63.924121 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -321.069191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.069191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.069191 (E_RNA) where: Base-Base interactions energy: -211.393 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.156 local terms energy: -109.520061 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -307.257115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.257115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.257115 (E_RNA) where: Base-Base interactions energy: -203.262 where: short stacking energy: -109.193 Base-Backbone interact. energy: -1.723 local terms energy: -102.272042 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -309.122540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.122540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.122540 (E_RNA) where: Base-Base interactions energy: -201.731 where: short stacking energy: -106.690 Base-Backbone interact. energy: -1.321 local terms energy: -106.071446 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -278.986183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.986183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.986183 (E_RNA) where: Base-Base interactions energy: -180.223 where: short stacking energy: -121.053 Base-Backbone interact. energy: 0.158 local terms energy: -98.921329 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -26.138 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -276.327863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.327863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.327863 (E_RNA) where: Base-Base interactions energy: -176.060 where: short stacking energy: -106.582 Base-Backbone interact. energy: -2.344 local terms energy: -97.924029 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -246.762686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.762686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.762686 (E_RNA) where: Base-Base interactions energy: -155.046 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.838 local terms energy: -90.878458 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -16.039 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -154.985689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.985689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.985689 (E_RNA) where: Base-Base interactions energy: -82.615 where: short stacking energy: -60.455 Base-Backbone interact. energy: 0.049 local terms energy: -72.420129 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: 0.557 tors. eta vs tors. theta energy: -15.046 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -115.786065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.786065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.786065 (E_RNA) where: Base-Base interactions energy: -46.450 where: short stacking energy: -42.824 Base-Backbone interact. energy: -0.236 local terms energy: -69.099949 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -10.878 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -113.499000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.499000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.499000 (E_RNA) where: Base-Base interactions energy: -49.701 where: short stacking energy: -50.200 Base-Backbone interact. energy: -0.476 local terms energy: -63.322132 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -103.468619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.468619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.468619 (E_RNA) where: Base-Base interactions energy: -46.543 where: short stacking energy: -46.543 Base-Backbone interact. energy: -0.276 local terms energy: -56.649528 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -317.146300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.146300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.146300 (E_RNA) where: Base-Base interactions energy: -200.860 where: short stacking energy: -119.857 Base-Backbone interact. energy: -1.052 local terms energy: -115.234962 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -29.612 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -310.143617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.143617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.143617 (E_RNA) where: Base-Base interactions energy: -210.013 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.332 local terms energy: -99.799189 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -28.968 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -295.962573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.962573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.962573 (E_RNA) where: Base-Base interactions energy: -193.802 where: short stacking energy: -109.963 Base-Backbone interact. energy: -1.115 local terms energy: -101.045482 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -301.535618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.535618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.535618 (E_RNA) where: Base-Base interactions energy: -189.598 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.064 local terms energy: -111.873809 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -250.320026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.320026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.320026 (E_RNA) where: Base-Base interactions energy: -149.207 where: short stacking energy: -88.427 Base-Backbone interact. energy: -0.967 local terms energy: -100.145372 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -243.548787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.548787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.548787 (E_RNA) where: Base-Base interactions energy: -147.354 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.127 local terms energy: -96.067417 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -17.764 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -140.016974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.016974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.016974 (E_RNA) where: Base-Base interactions energy: -64.864 where: short stacking energy: -50.098 Base-Backbone interact. energy: -0.203 local terms energy: -74.950068 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -8.539 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -122.270015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.270015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.270015 (E_RNA) where: Base-Base interactions energy: -53.099 where: short stacking energy: -53.099 Base-Backbone interact. energy: -0.249 local terms energy: -68.922769 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.002 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: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -122.135269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.135269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.135269 (E_RNA) where: Base-Base interactions energy: -59.173 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.886 local terms energy: -62.076159 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -6.881 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: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -108.307891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.307891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.307891 (E_RNA) where: Base-Base interactions energy: -41.165 where: short stacking energy: -42.465 Base-Backbone interact. energy: -0.133 local terms energy: -67.009691 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -9.025 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -321.612273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.612273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.612273 (E_RNA) where: Base-Base interactions energy: -206.256 where: short stacking energy: -110.708 Base-Backbone interact. energy: -1.648 local terms energy: -113.708287 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -314.083614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.083614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.083614 (E_RNA) where: Base-Base interactions energy: -204.611 where: short stacking energy: -120.614 Base-Backbone interact. energy: -0.016 local terms energy: -109.457045 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -304.672243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.672243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.672243 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -113.505 Base-Backbone interact. energy: -1.205 local terms energy: -105.722130 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -285.720484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.720484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720484 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.004 local terms energy: -105.577006 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -263.153662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.153662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.153662 (E_RNA) where: Base-Base interactions energy: -169.800 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.058 local terms energy: -93.295547 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -263.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.855075 (E_RNA) where: Base-Base interactions energy: -166.889 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.646 local terms energy: -96.319480 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -133.476731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.476731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.476731 (E_RNA) where: Base-Base interactions energy: -50.984 where: short stacking energy: -50.660 Base-Backbone interact. energy: -0.238 local terms energy: -82.254722 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -11.232 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -129.149010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.149010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.149010 (E_RNA) where: Base-Base interactions energy: -57.874 where: short stacking energy: -56.414 Base-Backbone interact. energy: -0.159 local terms energy: -71.116401 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -141.943473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.943473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.943473 (E_RNA) where: Base-Base interactions energy: -71.948 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.010 local terms energy: -69.985427 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -95.335866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.335866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.335866 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.486 local terms energy: -58.596315 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -13.136 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -319.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.030311 (E_RNA) where: Base-Base interactions energy: -206.154 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.009 local terms energy: -112.867189 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -29.865 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -312.202012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.202012 (E_RNA) where: Base-Base interactions energy: -195.853 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.677 local terms energy: -115.671681 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -303.245029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.245029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.245029 (E_RNA) where: Base-Base interactions energy: -198.296 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.687 local terms energy: -104.262698 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -291.363634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.363634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.363634 (E_RNA) where: Base-Base interactions energy: -181.743 where: short stacking energy: -107.260 Base-Backbone interact. energy: -0.793 local terms energy: -108.827318 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -31.919 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -230.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.717331 (E_RNA) where: Base-Base interactions energy: -138.427 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.900 local terms energy: -91.390032 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -261.112382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.112382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.112382 (E_RNA) where: Base-Base interactions energy: -162.243 where: short stacking energy: -87.061 Base-Backbone interact. energy: 0.156 local terms energy: -99.025313 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -136.310181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.310181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.310181 (E_RNA) where: Base-Base interactions energy: -63.326 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.187 local terms energy: -72.796664 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -9.101 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -138.307065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.307065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.307065 (E_RNA) where: Base-Base interactions energy: -62.209 where: short stacking energy: -48.900 Base-Backbone interact. energy: 0.272 local terms energy: -76.370160 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -131.674490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.674490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.674490 (E_RNA) where: Base-Base interactions energy: -58.349 where: short stacking energy: -57.342 Base-Backbone interact. energy: 0.337 local terms energy: -73.662306 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.060 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -109.290395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.290395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.290395 (E_RNA) where: Base-Base interactions energy: -40.554 where: short stacking energy: -40.234 Base-Backbone interact. energy: -0.129 local terms energy: -68.606967 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -327.630557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.630557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.630557 (E_RNA) where: Base-Base interactions energy: -209.372 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.067 local terms energy: -118.191611 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -305.654802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.654802 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -107.264 Base-Backbone interact. energy: -0.836 local terms energy: -110.220909 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -318.312816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.312816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.312816 (E_RNA) where: Base-Base interactions energy: -206.297 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.063 local terms energy: -111.953037 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.231 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -285.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.901836 (E_RNA) where: Base-Base interactions energy: -187.653 where: short stacking energy: -106.609 Base-Backbone interact. energy: -0.001 local terms energy: -98.247755 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -24.274 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: 146 Temperature: 1.100000 Total energy: -262.594267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.594267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.594267 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -88.787 Base-Backbone interact. energy: -1.170 local terms energy: -100.077371 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -234.225195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.225195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.225195 (E_RNA) where: Base-Base interactions energy: -143.538 where: short stacking energy: -77.865 Base-Backbone interact. energy: 2.161 local terms energy: -92.847836 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -16.754 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: 146 Temperature: 1.200000 Total energy: -145.139693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.139693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.139693 (E_RNA) where: Base-Base interactions energy: -54.927 where: short stacking energy: -55.327 Base-Backbone interact. energy: -0.113 local terms energy: -90.099696 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -123.216525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.216525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.216525 (E_RNA) where: Base-Base interactions energy: -54.565 where: short stacking energy: -51.080 Base-Backbone interact. energy: -0.273 local terms energy: -68.378585 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -9.656 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -134.968169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.968169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.968169 (E_RNA) where: Base-Base interactions energy: -64.063 where: short stacking energy: -48.169 Base-Backbone interact. energy: 2.076 local terms energy: -72.981464 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -129.229529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.229529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.229529 (E_RNA) where: Base-Base interactions energy: -57.390 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.183 local terms energy: -71.656478 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -316.804129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.804129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.804129 (E_RNA) where: Base-Base interactions energy: -204.229 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.492 local terms energy: -112.083011 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -306.499111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.499111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.499111 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.001 local terms energy: -105.384196 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -320.102479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.102479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.102479 (E_RNA) where: Base-Base interactions energy: -216.862 where: short stacking energy: -110.130 Base-Backbone interact. energy: -0.434 local terms energy: -102.807371 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -279.573480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.573480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.573480 (E_RNA) where: Base-Base interactions energy: -179.925 where: short stacking energy: -103.001 Base-Backbone interact. energy: -0.413 local terms energy: -99.234696 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -271.109004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.109004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.109004 (E_RNA) where: Base-Base interactions energy: -166.608 where: short stacking energy: -99.140 Base-Backbone interact. energy: -0.725 local terms energy: -103.775873 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -217.781055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.781055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.781055 (E_RNA) where: Base-Base interactions energy: -125.047 where: short stacking energy: -80.306 Base-Backbone interact. energy: -0.441 local terms energy: -92.293039 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -141.536108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.536108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.536108 (E_RNA) where: Base-Base interactions energy: -55.908 where: short stacking energy: -55.908 Base-Backbone interact. energy: -0.345 local terms energy: -85.283190 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -127.955387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.955387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.955387 (E_RNA) where: Base-Base interactions energy: -69.261 where: short stacking energy: -59.451 Base-Backbone interact. energy: -0.513 local terms energy: -58.181548 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -3.831 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -114.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.840472 (E_RNA) where: Base-Base interactions energy: -53.214 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.525 local terms energy: -61.101638 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -113.223071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.223071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.223071 (E_RNA) where: Base-Base interactions energy: -45.707 where: short stacking energy: -42.461 Base-Backbone interact. energy: -0.178 local terms energy: -67.337360 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -310.618003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.618003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.618003 (E_RNA) where: Base-Base interactions energy: -206.510 where: short stacking energy: -114.827 Base-Backbone interact. energy: 0.005 local terms energy: -104.113180 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -313.343816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.343816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.343816 (E_RNA) where: Base-Base interactions energy: -212.438 where: short stacking energy: -117.304 Base-Backbone interact. energy: 0.151 local terms energy: -101.056716 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -25.357 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -316.076448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.076448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.076448 (E_RNA) where: Base-Base interactions energy: -206.918 where: short stacking energy: -121.211 Base-Backbone interact. energy: -1.444 local terms energy: -107.713896 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -286.345401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.345401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.345401 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.767 local terms energy: -104.806135 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -250.272809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.272809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.272809 (E_RNA) where: Base-Base interactions energy: -151.779 where: short stacking energy: -78.151 Base-Backbone interact. energy: -0.241 local terms energy: -98.253443 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -22.267 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -225.248076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.248076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.248076 (E_RNA) where: Base-Base interactions energy: -143.591 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.593 local terms energy: -81.064814 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -140.427824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.427824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.427824 (E_RNA) where: Base-Base interactions energy: -71.848 where: short stacking energy: -52.652 Base-Backbone interact. energy: -0.273 local terms energy: -68.306669 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -9.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -116.400740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.400740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.400740 (E_RNA) where: Base-Base interactions energy: -50.735 where: short stacking energy: -48.761 Base-Backbone interact. energy: -0.535 local terms energy: -65.130917 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -111.039906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.039906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.039906 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -40.332 Base-Backbone interact. energy: -0.056 local terms energy: -65.844922 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -7.951 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -112.060715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.060715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.060715 (E_RNA) where: Base-Base interactions energy: -46.072 where: short stacking energy: -41.367 Base-Backbone interact. energy: -0.546 local terms energy: -65.442651 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -2.575 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -305.802084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.802084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.802084 (E_RNA) where: Base-Base interactions energy: -199.167 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.141 local terms energy: -106.493651 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -27.095 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -299.235624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.235624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.235624 (E_RNA) where: Base-Base interactions energy: -193.948 where: short stacking energy: -99.164 Base-Backbone interact. energy: -0.099 local terms energy: -105.188698 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -315.513758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.513758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.513758 (E_RNA) where: Base-Base interactions energy: -220.977 where: short stacking energy: -117.355 Base-Backbone interact. energy: -0.027 local terms energy: -94.509304 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -266.819478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.819478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.819478 (E_RNA) where: Base-Base interactions energy: -171.449 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.683 local terms energy: -94.687248 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -242.445151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.445151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.445151 (E_RNA) where: Base-Base interactions energy: -162.579 where: short stacking energy: -85.150 Base-Backbone interact. energy: -0.182 local terms energy: -79.683670 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -17.078 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -232.280049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.280049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.280049 (E_RNA) where: Base-Base interactions energy: -138.448 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.346 local terms energy: -93.486754 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -174.060107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.060107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.060107 (E_RNA) where: Base-Base interactions energy: -93.574 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.760 local terms energy: -79.726138 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -151.696927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.696927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.696927 (E_RNA) where: Base-Base interactions energy: -69.212 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.842 local terms energy: -81.642688 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -8.597 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -116.292060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.292060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.292060 (E_RNA) where: Base-Base interactions energy: -45.296 where: short stacking energy: -44.981 Base-Backbone interact. energy: 0.577 local terms energy: -71.573008 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -115.283601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.283601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.283601 (E_RNA) where: Base-Base interactions energy: -47.967 where: short stacking energy: -48.919 Base-Backbone interact. energy: -0.298 local terms energy: -67.018329 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -314.063232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.063232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.063232 (E_RNA) where: Base-Base interactions energy: -197.047 where: short stacking energy: -107.863 Base-Backbone interact. energy: -2.302 local terms energy: -114.714672 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -315.433181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.433181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.433181 (E_RNA) where: Base-Base interactions energy: -207.625 where: short stacking energy: -113.382 Base-Backbone interact. energy: -0.972 local terms energy: -106.836505 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -299.516009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.516009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.516009 (E_RNA) where: Base-Base interactions energy: -194.171 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.965 local terms energy: -104.379412 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -263.090018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.090018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.090018 (E_RNA) where: Base-Base interactions energy: -161.561 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.654 local terms energy: -100.874572 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -25.646 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: 150 Temperature: 1.100000 Total energy: -280.839077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.839077 (E_RNA) where: Base-Base interactions energy: -180.800 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.930 local terms energy: -99.109203 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -258.130548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.130548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.130548 (E_RNA) where: Base-Base interactions energy: -159.987 where: short stacking energy: -74.813 Base-Backbone interact. energy: -0.679 local terms energy: -97.465046 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -189.472011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.472011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.472011 (E_RNA) where: Base-Base interactions energy: -105.552 where: short stacking energy: -71.711 Base-Backbone interact. energy: -0.264 local terms energy: -83.655757 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -174.047933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.047933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.047933 (E_RNA) where: Base-Base interactions energy: -93.332 where: short stacking energy: -55.725 Base-Backbone interact. energy: -0.288 local terms energy: -80.428172 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -108.145438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.145438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.145438 (E_RNA) where: Base-Base interactions energy: -54.766 where: short stacking energy: -49.865 Base-Backbone interact. energy: 1.489 local terms energy: -54.868604 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -111.953987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.953987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.953987 (E_RNA) where: Base-Base interactions energy: -52.730 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.283 local terms energy: -58.941270 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -5.021 flat angles P-C4'-P energy: -9.177 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -325.318812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.318812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.318812 (E_RNA) where: Base-Base interactions energy: -211.534 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.664 local terms energy: -113.120884 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -27.398 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -316.130952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.130952 (E_RNA) where: Base-Base interactions energy: -207.475 where: short stacking energy: -106.101 Base-Backbone interact. energy: 0.243 local terms energy: -108.898867 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -301.683092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.683092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.683092 (E_RNA) where: Base-Base interactions energy: -192.105 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.002 local terms energy: -109.576273 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -264.665580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.665580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.665580 (E_RNA) where: Base-Base interactions energy: -168.797 where: short stacking energy: -87.653 Base-Backbone interact. energy: -0.641 local terms energy: -95.227755 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -252.865165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.865165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.865165 (E_RNA) where: Base-Base interactions energy: -157.863 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.007 local terms energy: -94.994446 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -256.143185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.143185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.143185 (E_RNA) where: Base-Base interactions energy: -173.154 where: short stacking energy: -88.795 Base-Backbone interact. energy: -0.100 local terms energy: -82.889207 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -150.325488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.325488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.325488 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -75.714 Base-Backbone interact. energy: -0.113 local terms energy: -74.410948 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -4.998 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -134.492803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.492803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.492803 (E_RNA) where: Base-Base interactions energy: -59.279 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.148 local terms energy: -75.065976 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -134.118515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.118515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.118515 (E_RNA) where: Base-Base interactions energy: -60.662 where: short stacking energy: -59.571 Base-Backbone interact. energy: -0.008 local terms energy: -73.449182 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -108.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.677340 (E_RNA) where: Base-Base interactions energy: -43.429 where: short stacking energy: -39.919 Base-Backbone interact. energy: 2.079 local terms energy: -67.327803 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -324.821581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.821581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.821581 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -119.580 Base-Backbone interact. energy: -1.162 local terms energy: -118.516094 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -315.232650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.232650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.232650 (E_RNA) where: Base-Base interactions energy: -211.483 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.108 local terms energy: -103.642228 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -303.495991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.495991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.495991 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.301 local terms energy: -102.370899 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -31.911 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -280.966147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.966147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.966147 (E_RNA) where: Base-Base interactions energy: -184.004 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.143 local terms energy: -96.819520 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -25.225 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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -292.473967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.473967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.473967 (E_RNA) where: Base-Base interactions energy: -185.114 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.605 local terms energy: -106.755266 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -265.117259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.117259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.117259 (E_RNA) where: Base-Base interactions energy: -171.277 where: short stacking energy: -90.473 Base-Backbone interact. energy: -0.887 local terms energy: -92.952697 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -24.425 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: 152 Temperature: 1.200000 Total energy: -126.632296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.632296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.632296 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -51.453 Base-Backbone interact. energy: -0.220 local terms energy: -74.958765 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -134.104176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.104176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.104176 (E_RNA) where: Base-Base interactions energy: -69.900 where: short stacking energy: -41.307 Base-Backbone interact. energy: -0.988 local terms energy: -63.216407 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -117.151166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.151166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.151166 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -47.148 Base-Backbone interact. energy: -0.436 local terms energy: -67.246641 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -110.370345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.370345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.370345 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.762 local terms energy: -68.136544 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -329.274846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.274846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.274846 (E_RNA) where: Base-Base interactions energy: -208.854 where: short stacking energy: -127.047 Base-Backbone interact. energy: -0.904 local terms energy: -119.516124 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -35.220 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -310.037836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.037836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.037836 (E_RNA) where: Base-Base interactions energy: -207.914 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.715 local terms energy: -101.409021 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -306.119464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.119464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.119464 (E_RNA) where: Base-Base interactions energy: -194.096 where: short stacking energy: -96.545 Base-Backbone interact. energy: -0.316 local terms energy: -111.707395 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -299.580326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.580326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.580326 (E_RNA) where: Base-Base interactions energy: -198.316 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.086 local terms energy: -101.178244 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -278.300523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.300523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.300523 (E_RNA) where: Base-Base interactions energy: -182.781 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.207 local terms energy: -95.312032 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -259.093344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.093344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.093344 (E_RNA) where: Base-Base interactions energy: -166.770 where: short stacking energy: -91.654 Base-Backbone interact. energy: -1.158 local terms energy: -91.164767 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -135.783940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.783940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.783940 (E_RNA) where: Base-Base interactions energy: -61.299 where: short stacking energy: -60.195 Base-Backbone interact. energy: -0.321 local terms energy: -74.164536 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -121.469944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.469944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.469944 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -41.668 Base-Backbone interact. energy: 2.090 local terms energy: -68.657042 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -122.334650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.334650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.334650 (E_RNA) where: Base-Base interactions energy: -51.617 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.431 local terms energy: -70.287376 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -111.200441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.200441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.200441 (E_RNA) where: Base-Base interactions energy: -50.901 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.030 local terms energy: -60.270196 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -11.243 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -319.120389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.120389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.120389 (E_RNA) where: Base-Base interactions energy: -204.416 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.011 local terms energy: -114.692486 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -312.902779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.902779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.902779 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.520 local terms energy: -110.040549 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -308.701091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.701091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.701091 (E_RNA) where: Base-Base interactions energy: -201.214 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.010 local terms energy: -107.477126 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -304.565851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.565851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.565851 (E_RNA) where: Base-Base interactions energy: -193.057 where: short stacking energy: -106.594 Base-Backbone interact. energy: -1.772 local terms energy: -109.736296 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -274.483415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.483415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.483415 (E_RNA) where: Base-Base interactions energy: -173.544 where: short stacking energy: -103.937 Base-Backbone interact. energy: -1.163 local terms energy: -99.776712 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -258.071671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.071671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071671 (E_RNA) where: Base-Base interactions energy: -151.250 where: short stacking energy: -94.825 Base-Backbone interact. energy: -1.677 local terms energy: -105.144334 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -139.430829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.430829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.430829 (E_RNA) where: Base-Base interactions energy: -58.160 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.500 local terms energy: -80.770352 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -14.574 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -140.813575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.813575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.813575 (E_RNA) where: Base-Base interactions energy: -65.916 where: short stacking energy: -61.474 Base-Backbone interact. energy: -0.370 local terms energy: -74.527139 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -120.169152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.169152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.169152 (E_RNA) where: Base-Base interactions energy: -50.123 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.241 local terms energy: -69.805132 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -110.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.754984 (E_RNA) where: Base-Base interactions energy: -54.200 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.342 local terms energy: -56.212853 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: 1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -314.970202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.970202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.970202 (E_RNA) where: Base-Base interactions energy: -205.603 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.668 local terms energy: -108.699349 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -314.523806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.523806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.523806 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -115.095 Base-Backbone interact. energy: -1.084 local terms energy: -100.742182 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -312.510681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.510681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.510681 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -114.575 Base-Backbone interact. energy: -0.066 local terms energy: -107.893277 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -270.958749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.958749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.958749 (E_RNA) where: Base-Base interactions energy: -162.570 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.031 local terms energy: -108.357972 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -281.393544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.393544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.393544 (E_RNA) where: Base-Base interactions energy: -189.259 where: short stacking energy: -106.923 Base-Backbone interact. energy: 0.741 local terms energy: -92.875574 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -248.178292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.178292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.178292 (E_RNA) where: Base-Base interactions energy: -159.093 where: short stacking energy: -83.444 Base-Backbone interact. energy: -1.085 local terms energy: -88.000686 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -133.415797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.415797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.415797 (E_RNA) where: Base-Base interactions energy: -64.414 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.418 local terms energy: -68.583073 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -126.824149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.824149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.824149 (E_RNA) where: Base-Base interactions energy: -50.797 where: short stacking energy: -48.766 Base-Backbone interact. energy: -1.650 local terms energy: -74.377120 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.682 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -120.385421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385421 (E_RNA) where: Base-Base interactions energy: -53.291 where: short stacking energy: -53.172 Base-Backbone interact. energy: -0.333 local terms energy: -66.761494 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -109.637915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.637915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.637915 (E_RNA) where: Base-Base interactions energy: -50.469 where: short stacking energy: -49.166 Base-Backbone interact. energy: 0.979 local terms energy: -60.147930 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -324.608137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.608137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.608137 (E_RNA) where: Base-Base interactions energy: -215.917 where: short stacking energy: -115.383 Base-Backbone interact. energy: 1.211 local terms energy: -109.902107 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -310.874300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.874300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.874300 (E_RNA) where: Base-Base interactions energy: -202.111 where: short stacking energy: -111.266 Base-Backbone interact. energy: -1.079 local terms energy: -107.683999 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -26.731 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -308.754502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.754502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.754502 (E_RNA) where: Base-Base interactions energy: -199.228 where: short stacking energy: -114.754 Base-Backbone interact. energy: -0.350 local terms energy: -109.176323 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -275.578981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.578981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.578981 (E_RNA) where: Base-Base interactions energy: -178.521 where: short stacking energy: -104.308 Base-Backbone interact. energy: -0.579 local terms energy: -96.478497 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -25.466 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -286.417730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.417730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.417730 (E_RNA) where: Base-Base interactions energy: -180.071 where: short stacking energy: -101.860 Base-Backbone interact. energy: -1.511 local terms energy: -104.836249 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -262.432683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.432683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.432683 (E_RNA) where: Base-Base interactions energy: -168.422 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.265 local terms energy: -93.745662 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -143.586293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.586293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.586293 (E_RNA) where: Base-Base interactions energy: -69.782 where: short stacking energy: -51.830 Base-Backbone interact. energy: -0.287 local terms energy: -73.516837 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -8.895 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -133.222988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.222988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.222988 (E_RNA) where: Base-Base interactions energy: -63.770 where: short stacking energy: -42.420 Base-Backbone interact. energy: -0.161 local terms energy: -69.292061 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -118.231525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.231525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.231525 (E_RNA) where: Base-Base interactions energy: -44.029 where: short stacking energy: -44.029 Base-Backbone interact. energy: -0.736 local terms energy: -73.466305 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -119.397143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.397143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.397143 (E_RNA) where: Base-Base interactions energy: -44.379 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.517 local terms energy: -74.501646 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -320.176712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.176712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.176712 (E_RNA) where: Base-Base interactions energy: -214.996 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.126 local terms energy: -105.054994 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -303.737469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.737469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.737469 (E_RNA) where: Base-Base interactions energy: -188.945 where: short stacking energy: -110.384 Base-Backbone interact. energy: -0.003 local terms energy: -114.789543 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.214 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -323.928775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.928775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.928775 (E_RNA) where: Base-Base interactions energy: -203.296 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.002 local terms energy: -120.630995 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -301.042180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.042180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.042180 (E_RNA) where: Base-Base interactions energy: -192.922 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.889 local terms energy: -107.231303 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -272.141629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.141629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.141629 (E_RNA) where: Base-Base interactions energy: -178.730 where: short stacking energy: -93.238 Base-Backbone interact. energy: 0.505 local terms energy: -93.917012 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -257.028166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.028166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.028166 (E_RNA) where: Base-Base interactions energy: -171.059 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.723 local terms energy: -85.246912 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -123.334358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.334358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.334358 (E_RNA) where: Base-Base interactions energy: -53.201 where: short stacking energy: -47.907 Base-Backbone interact. energy: 1.162 local terms energy: -71.295276 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -171.041302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.041302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.041302 (E_RNA) where: Base-Base interactions energy: -104.017 where: short stacking energy: -53.980 Base-Backbone interact. energy: -0.311 local terms energy: -66.713024 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -117.778046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.778046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.778046 (E_RNA) where: Base-Base interactions energy: -46.279 where: short stacking energy: -46.220 Base-Backbone interact. energy: 1.213 local terms energy: -72.711536 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -130.910560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.910560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.910560 (E_RNA) where: Base-Base interactions energy: -51.286 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.019 local terms energy: -79.605528 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -314.883041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.883041 (E_RNA) where: Base-Base interactions energy: -204.620 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.971 local terms energy: -109.291866 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -302.456261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.456261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.456261 (E_RNA) where: Base-Base interactions energy: -193.439 where: short stacking energy: -112.397 Base-Backbone interact. energy: -1.013 local terms energy: -108.004234 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -28.631 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: 158 Temperature: 1.000000 Total energy: -299.873552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.873552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.873552 (E_RNA) where: Base-Base interactions energy: -189.968 where: short stacking energy: -109.738 Base-Backbone interact. energy: -0.317 local terms energy: -109.588556 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -298.353154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.353154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.353154 (E_RNA) where: Base-Base interactions energy: -188.746 where: short stacking energy: -106.110 Base-Backbone interact. energy: -0.979 local terms energy: -108.627621 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -290.470156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.470156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.470156 (E_RNA) where: Base-Base interactions energy: -184.047 where: short stacking energy: -104.082 Base-Backbone interact. energy: -1.117 local terms energy: -105.306858 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -31.517 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -261.003044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.003044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.003044 (E_RNA) where: Base-Base interactions energy: -165.537 where: short stacking energy: -88.467 Base-Backbone interact. energy: -1.038 local terms energy: -94.428147 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -185.351425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.351425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.351425 (E_RNA) where: Base-Base interactions energy: -96.238 where: short stacking energy: -57.676 Base-Backbone interact. energy: -0.235 local terms energy: -88.877838 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -14.275 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -117.217168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.217168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.217168 (E_RNA) where: Base-Base interactions energy: -44.162 where: short stacking energy: -41.584 Base-Backbone interact. energy: -0.296 local terms energy: -72.759272 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: 0.521 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -115.615741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.615741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.615741 (E_RNA) where: Base-Base interactions energy: -44.246 where: short stacking energy: -41.952 Base-Backbone interact. energy: -1.388 local terms energy: -69.982081 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -107.624169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.624169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.624169 (E_RNA) where: Base-Base interactions energy: -41.105 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.127 local terms energy: -66.391549 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -315.548872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.548872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.548872 (E_RNA) where: Base-Base interactions energy: -204.900 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.000 local terms energy: -110.649260 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -315.289692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.289692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.289692 (E_RNA) where: Base-Base interactions energy: -203.738 where: short stacking energy: -111.604 Base-Backbone interact. energy: -1.341 local terms energy: -110.209938 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -29.553 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: 159 Temperature: 1.000000 Total energy: -298.419397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.419397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.419397 (E_RNA) where: Base-Base interactions energy: -196.605 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.402 local terms energy: -101.412329 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -283.839984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.839984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.839984 (E_RNA) where: Base-Base interactions energy: -189.995 where: short stacking energy: -102.793 Base-Backbone interact. energy: -0.572 local terms energy: -93.272386 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -267.462011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.462011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.462011 (E_RNA) where: Base-Base interactions energy: -168.696 where: short stacking energy: -91.123 Base-Backbone interact. energy: -0.121 local terms energy: -98.644578 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -186.190152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.190152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.190152 (E_RNA) where: Base-Base interactions energy: -101.550 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.047 local terms energy: -84.593738 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -261.638026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.638026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.638026 (E_RNA) where: Base-Base interactions energy: -170.709 where: short stacking energy: -84.668 Base-Backbone interact. energy: 1.411 local terms energy: -92.339453 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -141.475462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.475462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.475462 (E_RNA) where: Base-Base interactions energy: -71.712 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.335 local terms energy: -69.428340 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -11.742 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -122.967196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.967196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.967196 (E_RNA) where: Base-Base interactions energy: -42.434 where: short stacking energy: -42.434 Base-Backbone interact. energy: -0.213 local terms energy: -80.320617 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -7.936 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -112.274475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274475 (E_RNA) where: Base-Base interactions energy: -39.212 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.820 local terms energy: -72.242590 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -321.028393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.028393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.028393 (E_RNA) where: Base-Base interactions energy: -202.768 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.422 local terms energy: -117.838204 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -323.755544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.755544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.755544 (E_RNA) where: Base-Base interactions energy: -205.123 where: short stacking energy: -112.419 Base-Backbone interact. energy: -2.529 local terms energy: -116.103898 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -34.420 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -306.409782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.409782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.409782 (E_RNA) where: Base-Base interactions energy: -198.867 where: short stacking energy: -112.440 Base-Backbone interact. energy: -1.293 local terms energy: -106.249831 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -289.119939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.119939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.119939 (E_RNA) where: Base-Base interactions energy: -188.118 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.029 local terms energy: -100.972933 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -277.768581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.768581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.768581 (E_RNA) where: Base-Base interactions energy: -172.117 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.906 local terms energy: -104.745279 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -197.448320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.448320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.448320 (E_RNA) where: Base-Base interactions energy: -117.036 where: short stacking energy: -64.965 Base-Backbone interact. energy: -0.819 local terms energy: -79.593493 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -254.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.368249 (E_RNA) where: Base-Base interactions energy: -170.439 where: short stacking energy: -87.492 Base-Backbone interact. energy: -0.848 local terms energy: -83.081912 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -133.015890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.015890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.015890 (E_RNA) where: Base-Base interactions energy: -61.426 where: short stacking energy: -54.686 Base-Backbone interact. energy: -1.533 local terms energy: -70.057600 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -12.231 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -137.082351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.082351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.082351 (E_RNA) where: Base-Base interactions energy: -56.555 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.157 local terms energy: -80.369667 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -114.994815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.994815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.994815 (E_RNA) where: Base-Base interactions energy: -49.856 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.147 local terms energy: -64.991915 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -318.138525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.138525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.138525 (E_RNA) where: Base-Base interactions energy: -203.856 where: short stacking energy: -121.070 Base-Backbone interact. energy: -1.363 local terms energy: -112.920006 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.296 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -313.225994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.225994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.225994 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -110.852 Base-Backbone interact. energy: -0.594 local terms energy: -117.616358 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -30.248 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -314.715661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.715661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.715661 (E_RNA) where: Base-Base interactions energy: -203.828 where: short stacking energy: -120.282 Base-Backbone interact. energy: -1.257 local terms energy: -109.630487 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -287.103131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.103131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.103131 (E_RNA) where: Base-Base interactions energy: -190.685 where: short stacking energy: -110.300 Base-Backbone interact. energy: 0.255 local terms energy: -96.672888 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -277.144719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.144719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.144719 (E_RNA) where: Base-Base interactions energy: -185.913 where: short stacking energy: -107.292 Base-Backbone interact. energy: -0.234 local terms energy: -90.997826 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -264.363105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.363105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.363105 (E_RNA) where: Base-Base interactions energy: -178.591 where: short stacking energy: -85.990 Base-Backbone interact. energy: -2.410 local terms energy: -83.361147 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -200.698375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.698375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.698375 (E_RNA) where: Base-Base interactions energy: -121.967 where: short stacking energy: -82.408 Base-Backbone interact. energy: -0.460 local terms energy: -78.271172 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -120.599917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599917 (E_RNA) where: Base-Base interactions energy: -47.633 where: short stacking energy: -44.582 Base-Backbone interact. energy: -0.722 local terms energy: -72.245581 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -6.270 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -110.612942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.612942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.612942 (E_RNA) where: Base-Base interactions energy: -46.517 where: short stacking energy: -45.265 Base-Backbone interact. energy: -0.016 local terms energy: -64.079366 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -108.555923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.555923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.555923 (E_RNA) where: Base-Base interactions energy: -45.830 where: short stacking energy: -41.151 Base-Backbone interact. energy: -0.628 local terms energy: -62.097377 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -324.451846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.451846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.451846 (E_RNA) where: Base-Base interactions energy: -208.199 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.586 local terms energy: -115.666688 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -316.120496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.120496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.120496 (E_RNA) where: Base-Base interactions energy: -199.380 where: short stacking energy: -113.003 Base-Backbone interact. energy: -1.343 local terms energy: -115.396838 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -318.494846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.494846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.494846 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.012 local terms energy: -105.708847 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -283.569990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.569990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.569990 (E_RNA) where: Base-Base interactions energy: -176.995 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.577 local terms energy: -105.997990 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -287.486491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.486491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.486491 (E_RNA) where: Base-Base interactions energy: -183.124 where: short stacking energy: -103.240 Base-Backbone interact. energy: -0.363 local terms energy: -103.999604 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -264.043591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.043591 (E_RNA) where: Base-Base interactions energy: -176.146 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.384 local terms energy: -87.513184 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -209.166301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.166301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.166301 (E_RNA) where: Base-Base interactions energy: -127.954 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.335 local terms energy: -80.877792 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -12.963 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -139.342216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.342216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.342216 (E_RNA) where: Base-Base interactions energy: -61.209 where: short stacking energy: -53.822 Base-Backbone interact. energy: -0.108 local terms energy: -78.025085 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -127.274021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.274021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.274021 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -57.553 Base-Backbone interact. energy: -0.361 local terms energy: -67.727026 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -8.291 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -117.567029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.567029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.567029 (E_RNA) where: Base-Base interactions energy: -39.917 where: short stacking energy: -39.917 Base-Backbone interact. energy: -0.013 local terms energy: -77.637214 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -320.539852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.539852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.539852 (E_RNA) where: Base-Base interactions energy: -205.869 where: short stacking energy: -113.639 Base-Backbone interact. energy: -1.197 local terms energy: -113.473269 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -28.149 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -309.130098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.130098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.130098 (E_RNA) where: Base-Base interactions energy: -199.639 where: short stacking energy: -114.295 Base-Backbone interact. energy: -0.414 local terms energy: -109.077843 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -307.733966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.733966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.733966 (E_RNA) where: Base-Base interactions energy: -197.606 where: short stacking energy: -111.305 Base-Backbone interact. energy: -1.074 local terms energy: -109.053983 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -29.536 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: 163 Temperature: 1.050000 Total energy: -291.051115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.051115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.051115 (E_RNA) where: Base-Base interactions energy: -190.834 where: short stacking energy: -107.154 Base-Backbone interact. energy: -1.354 local terms energy: -98.863023 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -287.037504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.037504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.037504 (E_RNA) where: Base-Base interactions energy: -186.036 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.007 local terms energy: -100.994482 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -273.182606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.182606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.182606 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.411 local terms energy: -93.942487 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -181.008102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.008102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.008102 (E_RNA) where: Base-Base interactions energy: -109.284 where: short stacking energy: -61.979 Base-Backbone interact. energy: -0.539 local terms energy: -71.185411 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -7.276 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -123.455453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.455453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.455453 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.178 local terms energy: -76.446527 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -125.123133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.123133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.123133 (E_RNA) where: Base-Base interactions energy: -60.700 where: short stacking energy: -60.481 Base-Backbone interact. energy: 1.034 local terms energy: -65.457304 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -3.211 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -102.547719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547719 (E_RNA) where: Base-Base interactions energy: -39.246 where: short stacking energy: -35.791 Base-Backbone interact. energy: -0.158 local terms energy: -63.143290 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -324.788793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.788793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788793 (E_RNA) where: Base-Base interactions energy: -211.768 where: short stacking energy: -108.664 Base-Backbone interact. energy: -0.900 local terms energy: -112.120718 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -315.248278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.248278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.248278 (E_RNA) where: Base-Base interactions energy: -206.099 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.074 local terms energy: -109.075159 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -306.739821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.739821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.739821 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.457 local terms energy: -104.983170 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -296.382238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.382238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.382238 (E_RNA) where: Base-Base interactions energy: -192.614 where: short stacking energy: -106.466 Base-Backbone interact. energy: -0.779 local terms energy: -102.989226 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -276.588201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.588201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.588201 (E_RNA) where: Base-Base interactions energy: -175.273 where: short stacking energy: -88.999 Base-Backbone interact. energy: -0.131 local terms energy: -101.184044 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -278.813828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.813828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.813828 (E_RNA) where: Base-Base interactions energy: -187.190 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.406 local terms energy: -91.216998 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -18.199 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -183.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.209978 (E_RNA) where: Base-Base interactions energy: -110.937 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.747 local terms energy: -71.525438 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -131.643045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.643045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.643045 (E_RNA) where: Base-Base interactions energy: -55.135 where: short stacking energy: -55.135 Base-Backbone interact. energy: -0.302 local terms energy: -76.205596 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -11.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -118.406103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.406103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.406103 (E_RNA) where: Base-Base interactions energy: -49.935 where: short stacking energy: -43.160 Base-Backbone interact. energy: -0.098 local terms energy: -68.372492 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -110.543556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.543556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.543556 (E_RNA) where: Base-Base interactions energy: -53.697 where: short stacking energy: -53.222 Base-Backbone interact. energy: -0.595 local terms energy: -56.251874 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -316.573603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.573603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.573603 (E_RNA) where: Base-Base interactions energy: -209.735 where: short stacking energy: -110.233 Base-Backbone interact. energy: -0.213 local terms energy: -106.625571 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -308.981840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.981840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981840 (E_RNA) where: Base-Base interactions energy: -199.458 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.771 local terms energy: -108.752874 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -28.342 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -302.003187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.003187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.003187 (E_RNA) where: Base-Base interactions energy: -192.581 where: short stacking energy: -110.594 Base-Backbone interact. energy: -1.380 local terms energy: -108.042017 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -288.730684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.730684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.730684 (E_RNA) where: Base-Base interactions energy: -193.532 where: short stacking energy: -102.193 Base-Backbone interact. energy: -0.156 local terms energy: -95.042027 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -271.738688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.738688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.738688 (E_RNA) where: Base-Base interactions energy: -174.272 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.220 local terms energy: -97.246498 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -23.616 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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -288.756269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.756269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.756269 (E_RNA) where: Base-Base interactions energy: -197.808 where: short stacking energy: -105.400 Base-Backbone interact. energy: -1.101 local terms energy: -89.846708 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -197.745234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.745234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.745234 (E_RNA) where: Base-Base interactions energy: -120.935 where: short stacking energy: -75.884 Base-Backbone interact. energy: 0.882 local terms energy: -77.692589 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -138.225422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.225422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.225422 (E_RNA) where: Base-Base interactions energy: -70.777 where: short stacking energy: -54.971 Base-Backbone interact. energy: 0.111 local terms energy: -67.559412 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -124.844212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.844212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.844212 (E_RNA) where: Base-Base interactions energy: -57.729 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.512 local terms energy: -66.604067 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -3.759 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: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -111.384154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.384154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.384154 (E_RNA) where: Base-Base interactions energy: -39.855 where: short stacking energy: -39.855 Base-Backbone interact. energy: 0.288 local terms energy: -71.817798 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -315.106550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.106550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.106550 (E_RNA) where: Base-Base interactions energy: -203.709 where: short stacking energy: -114.541 Base-Backbone interact. energy: -2.223 local terms energy: -109.174945 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -314.036209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.036209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.036209 (E_RNA) where: Base-Base interactions energy: -203.096 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.745 local terms energy: -110.194512 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -27.982 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -309.924098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.924098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.924098 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.651 local terms energy: -114.805267 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -313.352928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.352928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.352928 (E_RNA) where: Base-Base interactions energy: -203.520 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.216 local terms energy: -109.616691 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -276.534807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.534807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.534807 (E_RNA) where: Base-Base interactions energy: -180.667 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.596 local terms energy: -95.271290 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -285.569346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.569346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.569346 (E_RNA) where: Base-Base interactions energy: -181.623 where: short stacking energy: -99.338 Base-Backbone interact. energy: -0.064 local terms energy: -103.881586 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -158.022499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.022499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.022499 (E_RNA) where: Base-Base interactions energy: -81.191 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.225 local terms energy: -76.606820 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -122.070474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.070474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.070474 (E_RNA) where: Base-Base interactions energy: -50.961 where: short stacking energy: -47.491 Base-Backbone interact. energy: 1.477 local terms energy: -72.587015 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -128.556815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.556815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.556815 (E_RNA) where: Base-Base interactions energy: -58.272 where: short stacking energy: -45.035 Base-Backbone interact. energy: -0.375 local terms energy: -69.910108 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -109.838354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.838354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.838354 (E_RNA) where: Base-Base interactions energy: -39.837 where: short stacking energy: -39.837 Base-Backbone interact. energy: 0.608 local terms energy: -70.609118 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -13.476 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -324.882506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.882506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.882506 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.724 local terms energy: -114.409672 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -307.000662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.000662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.000662 (E_RNA) where: Base-Base interactions energy: -192.158 where: short stacking energy: -100.609 Base-Backbone interact. energy: -0.896 local terms energy: -113.946702 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -309.932744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.932744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.932744 (E_RNA) where: Base-Base interactions energy: -197.146 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.412 local terms energy: -112.374361 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -292.777464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.777464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.777464 (E_RNA) where: Base-Base interactions energy: -191.410 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.794 local terms energy: -100.573420 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -295.481547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.481547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.481547 (E_RNA) where: Base-Base interactions energy: -191.777 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.174 local terms energy: -103.531047 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -26.565 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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -288.388725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.388725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.388725 (E_RNA) where: Base-Base interactions energy: -193.174 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.514 local terms energy: -94.701183 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -136.961175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.961175 (E_RNA) where: Base-Base interactions energy: -61.260 where: short stacking energy: -59.228 Base-Backbone interact. energy: 3.374 local terms energy: -79.074800 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -120.629884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.629884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.629884 (E_RNA) where: Base-Base interactions energy: -54.084 where: short stacking energy: -54.084 Base-Backbone interact. energy: -0.389 local terms energy: -66.157436 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -139.922189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.922189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.922189 (E_RNA) where: Base-Base interactions energy: -69.297 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.635 local terms energy: -69.990892 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -107.321473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.321473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.321473 (E_RNA) where: Base-Base interactions energy: -35.842 where: short stacking energy: -33.442 Base-Backbone interact. energy: -0.210 local terms energy: -71.268988 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -10.427 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -316.469952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.469952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.469952 (E_RNA) where: Base-Base interactions energy: -200.015 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.604 local terms energy: -115.850950 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -32.505 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -326.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.058079 (E_RNA) where: Base-Base interactions energy: -206.588 where: short stacking energy: -124.315 Base-Backbone interact. energy: -1.497 local terms energy: -117.972640 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -33.409 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -297.039888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.039888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.039888 (E_RNA) where: Base-Base interactions energy: -186.709 where: short stacking energy: -97.307 Base-Backbone interact. energy: -0.292 local terms energy: -110.039085 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -300.581391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.581391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.581391 (E_RNA) where: Base-Base interactions energy: -193.702 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.549 local terms energy: -106.331113 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -292.037050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.037050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.037050 (E_RNA) where: Base-Base interactions energy: -188.757 where: short stacking energy: -104.965 Base-Backbone interact. energy: -1.504 local terms energy: -101.776360 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -284.429921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.429921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.429921 (E_RNA) where: Base-Base interactions energy: -190.119 where: short stacking energy: -98.140 Base-Backbone interact. energy: -0.829 local terms energy: -93.481662 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -131.722267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.722267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.722267 (E_RNA) where: Base-Base interactions energy: -52.465 where: short stacking energy: -51.100 Base-Backbone interact. energy: -0.312 local terms energy: -78.946136 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -8.934 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -138.792796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.792796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.792796 (E_RNA) where: Base-Base interactions energy: -67.247 where: short stacking energy: -60.899 Base-Backbone interact. energy: 0.559 local terms energy: -72.105219 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -4.258 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -125.748083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.748083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.748083 (E_RNA) where: Base-Base interactions energy: -49.176 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.151 local terms energy: -76.420614 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -103.861206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.861206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.861206 (E_RNA) where: Base-Base interactions energy: -41.675 where: short stacking energy: -41.675 Base-Backbone interact. energy: 0.676 local terms energy: -62.862461 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -8.672 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -324.989643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.989643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.989643 (E_RNA) where: Base-Base interactions energy: -205.957 where: short stacking energy: -114.436 Base-Backbone interact. energy: -2.167 local terms energy: -116.866055 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -30.114 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -314.139848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.139848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.139848 (E_RNA) where: Base-Base interactions energy: -207.308 where: short stacking energy: -112.565 Base-Backbone interact. energy: -0.121 local terms energy: -106.710720 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -304.903579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.903579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.903579 (E_RNA) where: Base-Base interactions energy: -205.614 where: short stacking energy: -120.302 Base-Backbone interact. energy: 0.108 local terms energy: -99.397417 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -304.412433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.412433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.412433 (E_RNA) where: Base-Base interactions energy: -189.205 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.725 local terms energy: -114.481617 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -32.873 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: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -298.274831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.274831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.274831 (E_RNA) where: Base-Base interactions energy: -188.637 where: short stacking energy: -103.599 Base-Backbone interact. energy: -0.223 local terms energy: -109.414820 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -281.024973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.024973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.024973 (E_RNA) where: Base-Base interactions energy: -176.081 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.684 local terms energy: -104.259546 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -135.361240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.361240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.361240 (E_RNA) where: Base-Base interactions energy: -66.533 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.080 local terms energy: -68.748585 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -120.722678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.722678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.722678 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -45.707 Base-Backbone interact. energy: 0.238 local terms energy: -75.087355 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -116.593566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.593566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.593566 (E_RNA) where: Base-Base interactions energy: -44.365 where: short stacking energy: -44.133 Base-Backbone interact. energy: -0.482 local terms energy: -71.745962 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -13.065 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -120.208050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.208050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.208050 (E_RNA) where: Base-Base interactions energy: -57.773 where: short stacking energy: -56.100 Base-Backbone interact. energy: -0.361 local terms energy: -62.074053 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -323.481223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.481223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.481223 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -117.903 Base-Backbone interact. energy: -2.033 local terms energy: -119.012497 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -317.767618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.767618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.767618 (E_RNA) where: Base-Base interactions energy: -204.815 where: short stacking energy: -122.630 Base-Backbone interact. energy: -0.049 local terms energy: -112.903892 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -29.409 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -319.715330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.715330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.715330 (E_RNA) where: Base-Base interactions energy: -209.778 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.240 local terms energy: -109.697998 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -284.992182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.992182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.992182 (E_RNA) where: Base-Base interactions energy: -186.218 where: short stacking energy: -108.502 Base-Backbone interact. energy: -1.931 local terms energy: -96.843702 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -284.939066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.939066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.939066 (E_RNA) where: Base-Base interactions energy: -187.449 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.032 local terms energy: -97.458871 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -239.439170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.439170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.439170 (E_RNA) where: Base-Base interactions energy: -158.117 where: short stacking energy: -91.915 Base-Backbone interact. energy: -0.077 local terms energy: -81.245056 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -137.357399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.357399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.357399 (E_RNA) where: Base-Base interactions energy: -52.967 where: short stacking energy: -43.347 Base-Backbone interact. energy: -0.247 local terms energy: -84.143551 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -130.092858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.092858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.092858 (E_RNA) where: Base-Base interactions energy: -49.207 where: short stacking energy: -45.703 Base-Backbone interact. energy: -2.029 local terms energy: -78.856528 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -143.352934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.352934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.352934 (E_RNA) where: Base-Base interactions energy: -76.505 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.427 local terms energy: -66.421183 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -115.614924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.614924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.614924 (E_RNA) where: Base-Base interactions energy: -56.794 where: short stacking energy: -56.794 Base-Backbone interact. energy: -0.033 local terms energy: -58.787842 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -329.123492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.123492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.123492 (E_RNA) where: Base-Base interactions energy: -216.148 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.375 local terms energy: -112.600700 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -27.268 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -307.143653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.143653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.143653 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.716 local terms energy: -102.363681 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -304.292746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.292746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.292746 (E_RNA) where: Base-Base interactions energy: -191.987 where: short stacking energy: -105.119 Base-Backbone interact. energy: -0.400 local terms energy: -111.904942 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -30.755 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -301.471214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.471214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.471214 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -103.460 Base-Backbone interact. energy: -1.235 local terms energy: -108.996143 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -276.700016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.700016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.700016 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.470 local terms energy: -96.086673 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -224.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.194340 (E_RNA) where: Base-Base interactions energy: -130.647 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.544 local terms energy: -93.003452 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -156.703377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.703377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.703377 (E_RNA) where: Base-Base interactions energy: -66.693 where: short stacking energy: -66.377 Base-Backbone interact. energy: 0.396 local terms energy: -90.406007 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -13.093 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -176.430412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.430412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.430412 (E_RNA) where: Base-Base interactions energy: -102.070 where: short stacking energy: -56.193 Base-Backbone interact. energy: -0.199 local terms energy: -74.161396 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -13.561 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -125.096074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.096074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.096074 (E_RNA) where: Base-Base interactions energy: -51.698 where: short stacking energy: -49.715 Base-Backbone interact. energy: 0.605 local terms energy: -74.003268 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -104.953539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.953539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.953539 (E_RNA) where: Base-Base interactions energy: -36.405 where: short stacking energy: -36.405 Base-Backbone interact. energy: -0.244 local terms energy: -68.304715 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -327.784220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.784220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.784220 (E_RNA) where: Base-Base interactions energy: -205.547 where: short stacking energy: -123.196 Base-Backbone interact. energy: -1.738 local terms energy: -120.499246 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -319.485801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.485801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.485801 (E_RNA) where: Base-Base interactions energy: -204.605 where: short stacking energy: -119.100 Base-Backbone interact. energy: -1.231 local terms energy: -113.650041 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -309.973441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.973441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.973441 (E_RNA) where: Base-Base interactions energy: -210.941 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.298 local terms energy: -98.734833 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -298.695212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.695212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.695212 (E_RNA) where: Base-Base interactions energy: -196.535 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.422 local terms energy: -101.738220 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -27.596 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -280.148959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.148959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.148959 (E_RNA) where: Base-Base interactions energy: -180.351 where: short stacking energy: -92.881 Base-Backbone interact. energy: -1.141 local terms energy: -98.656543 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -27.567 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -241.107275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.107275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.107275 (E_RNA) where: Base-Base interactions energy: -148.781 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.180 local terms energy: -92.146295 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -24.056 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -193.749076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.749076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.749076 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.257 local terms energy: -76.598622 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -139.687480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.687480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.687480 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -60.168 Base-Backbone interact. energy: -0.163 local terms energy: -76.479218 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -17.207 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -117.339426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.339426 (E_RNA) where: Base-Base interactions energy: -58.372 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.545 local terms energy: -58.422645 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -133.846129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.846129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.846129 (E_RNA) where: Base-Base interactions energy: -65.458 where: short stacking energy: -55.236 Base-Backbone interact. energy: -0.301 local terms energy: -68.086495 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -10.877 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -328.878184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.878184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.878184 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.459 local terms energy: -116.212655 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -34.006 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -297.683769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.683769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.683769 (E_RNA) where: Base-Base interactions energy: -189.591 where: short stacking energy: -103.916 Base-Backbone interact. energy: -1.243 local terms energy: -106.849928 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -303.299893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.299893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.299893 (E_RNA) where: Base-Base interactions energy: -200.792 where: short stacking energy: -104.322 Base-Backbone interact. energy: -2.644 local terms energy: -99.863761 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -311.555939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.555939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.555939 (E_RNA) where: Base-Base interactions energy: -206.140 where: short stacking energy: -124.716 Base-Backbone interact. energy: -0.006 local terms energy: -105.410028 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -289.246936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.246936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.246936 (E_RNA) where: Base-Base interactions energy: -184.916 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.499 local terms energy: -103.832481 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -285.821514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.821514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.821514 (E_RNA) where: Base-Base interactions energy: -192.406 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.260 local terms energy: -93.156286 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -213.937901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.937901 (E_RNA) where: Base-Base interactions energy: -125.473 where: short stacking energy: -75.938 Base-Backbone interact. energy: -0.190 local terms energy: -88.274789 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -16.173 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -121.550304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.550304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.550304 (E_RNA) where: Base-Base interactions energy: -52.251 where: short stacking energy: -52.251 Base-Backbone interact. energy: 0.467 local terms energy: -69.766166 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -5.913 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -131.027381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.027381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.027381 (E_RNA) where: Base-Base interactions energy: -83.215 where: short stacking energy: -44.528 Base-Backbone interact. energy: 1.133 local terms energy: -48.945466 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -4.392 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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -100.897413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.897413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.897413 (E_RNA) where: Base-Base interactions energy: -42.013 where: short stacking energy: -37.209 Base-Backbone interact. energy: 0.397 local terms energy: -59.281474 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -322.691606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.691606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.691606 (E_RNA) where: Base-Base interactions energy: -210.716 where: short stacking energy: -124.536 Base-Backbone interact. energy: -1.584 local terms energy: -110.391993 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -303.152516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.152516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.152516 (E_RNA) where: Base-Base interactions energy: -189.877 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.797 local terms energy: -112.477673 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -297.524734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.524734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.524734 (E_RNA) where: Base-Base interactions energy: -194.313 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.405 local terms energy: -102.806709 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -308.640124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.640124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.640124 (E_RNA) where: Base-Base interactions energy: -195.816 where: short stacking energy: -109.728 Base-Backbone interact. energy: -1.435 local terms energy: -111.389260 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -293.468176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.468176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.468176 (E_RNA) where: Base-Base interactions energy: -190.757 where: short stacking energy: -102.355 Base-Backbone interact. energy: 0.068 local terms energy: -102.779051 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -276.079639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.079639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.079639 (E_RNA) where: Base-Base interactions energy: -181.056 where: short stacking energy: -97.023 Base-Backbone interact. energy: -0.944 local terms energy: -94.079970 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -206.914922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.914922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.914922 (E_RNA) where: Base-Base interactions energy: -126.767 where: short stacking energy: -70.798 Base-Backbone interact. energy: 0.321 local terms energy: -80.469508 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -10.496 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: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -135.858222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.858222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.858222 (E_RNA) where: Base-Base interactions energy: -61.575 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.100 local terms energy: -74.183341 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -119.903447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.903447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.903447 (E_RNA) where: Base-Base interactions energy: -51.723 where: short stacking energy: -51.723 Base-Backbone interact. energy: 0.798 local terms energy: -68.979182 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -119.269630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.269630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.269630 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -52.299 Base-Backbone interact. energy: 0.116 local terms energy: -67.086381 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -9.763 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -316.512002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.512002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.512002 (E_RNA) where: Base-Base interactions energy: -203.499 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.091 local terms energy: -112.922277 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -307.407175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.407175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.407175 (E_RNA) where: Base-Base interactions energy: -195.430 where: short stacking energy: -114.530 Base-Backbone interact. energy: -1.055 local terms energy: -110.921661 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -32.504 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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -308.994632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.994632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.994632 (E_RNA) where: Base-Base interactions energy: -200.727 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.387 local terms energy: -107.880869 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -310.845254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.845254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.845254 (E_RNA) where: Base-Base interactions energy: -206.811 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.536 local terms energy: -103.498472 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -292.027657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.027657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.027657 (E_RNA) where: Base-Base interactions energy: -194.107 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.009 local terms energy: -97.912450 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -254.810726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.810726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.810726 (E_RNA) where: Base-Base interactions energy: -159.829 where: short stacking energy: -91.267 Base-Backbone interact. energy: 0.285 local terms energy: -95.267559 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -287.238802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.238802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.238802 (E_RNA) where: Base-Base interactions energy: -188.821 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.524 local terms energy: -97.894008 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -195.025492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.025492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.025492 (E_RNA) where: Base-Base interactions energy: -115.875 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.180 local terms energy: -78.970025 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -8.341 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -118.107394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.107394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.107394 (E_RNA) where: Base-Base interactions energy: -49.892 where: short stacking energy: -49.386 Base-Backbone interact. energy: -0.041 local terms energy: -68.174338 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -106.161390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.161390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.161390 (E_RNA) where: Base-Base interactions energy: -48.948 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.662 local terms energy: -56.550603 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -314.354456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.354456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.354456 (E_RNA) where: Base-Base interactions energy: -203.663 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.004 local terms energy: -110.687174 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -30.497 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -324.338896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.338896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338896 (E_RNA) where: Base-Base interactions energy: -212.083 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.017 local terms energy: -112.238423 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -305.386069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.386069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.386069 (E_RNA) where: Base-Base interactions energy: -196.558 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.098 local terms energy: -108.730345 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -26.444 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -295.472022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.472022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.472022 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.729 local terms energy: -105.318495 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -268.519879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.519879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.519879 (E_RNA) where: Base-Base interactions energy: -169.644 where: short stacking energy: -93.728 Base-Backbone interact. energy: -1.585 local terms energy: -97.291794 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -287.500682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.500682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.500682 (E_RNA) where: Base-Base interactions energy: -187.570 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.720 local terms energy: -99.210458 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -28.031 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -266.608540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.608540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.608540 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -91.087 Base-Backbone interact. energy: 1.290 local terms energy: -88.376253 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -174.150087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.150087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.150087 (E_RNA) where: Base-Base interactions energy: -92.967 where: short stacking energy: -61.473 Base-Backbone interact. energy: -0.178 local terms energy: -81.004768 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -114.761163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.761163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.761163 (E_RNA) where: Base-Base interactions energy: -41.865 where: short stacking energy: -41.965 Base-Backbone interact. energy: -0.324 local terms energy: -72.571866 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -109.887880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.887880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.887880 (E_RNA) where: Base-Base interactions energy: -46.131 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.542 local terms energy: -63.214355 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -7.134 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -315.953320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.953320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.953320 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -114.033 Base-Backbone interact. energy: -0.723 local terms energy: -113.298396 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -308.559586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.559586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.559586 (E_RNA) where: Base-Base interactions energy: -200.600 where: short stacking energy: -108.810 Base-Backbone interact. energy: 0.209 local terms energy: -108.168690 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -317.112789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.112789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.112789 (E_RNA) where: Base-Base interactions energy: -206.756 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.484 local terms energy: -109.872437 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -303.297088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.297088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.297088 (E_RNA) where: Base-Base interactions energy: -194.487 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.301 local terms energy: -108.508577 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -266.128932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.128932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.128932 (E_RNA) where: Base-Base interactions energy: -179.097 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.558 local terms energy: -86.474091 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -19.501 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: 177 Temperature: 1.150000 Total energy: -276.020322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.020322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.020322 (E_RNA) where: Base-Base interactions energy: -180.894 where: short stacking energy: -97.629 Base-Backbone interact. energy: -0.692 local terms energy: -94.434670 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -20.302 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -262.644044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.644044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.644044 (E_RNA) where: Base-Base interactions energy: -166.875 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.819 local terms energy: -94.950926 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -168.362144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.362144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.362144 (E_RNA) where: Base-Base interactions energy: -88.545 where: short stacking energy: -59.284 Base-Backbone interact. energy: -0.108 local terms energy: -79.709982 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -112.201652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.201652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.201652 (E_RNA) where: Base-Base interactions energy: -52.362 where: short stacking energy: -49.838 Base-Backbone interact. energy: -0.379 local terms energy: -59.460703 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -106.253435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.253435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.253435 (E_RNA) where: Base-Base interactions energy: -40.725 where: short stacking energy: -40.725 Base-Backbone interact. energy: 0.163 local terms energy: -65.691207 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -3.437 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -318.991420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.991420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.991420 (E_RNA) where: Base-Base interactions energy: -201.018 where: short stacking energy: -120.298 Base-Backbone interact. energy: -1.375 local terms energy: -116.597428 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -307.634299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.634299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.634299 (E_RNA) where: Base-Base interactions energy: -201.918 where: short stacking energy: -114.566 Base-Backbone interact. energy: -0.107 local terms energy: -105.609375 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -29.722 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -304.585548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.585548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.585548 (E_RNA) where: Base-Base interactions energy: -202.065 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.201 local terms energy: -102.319145 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -305.597817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.597817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.597817 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -110.117 Base-Backbone interact. energy: -1.106 local terms energy: -100.434855 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -291.779055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.779055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.779055 (E_RNA) where: Base-Base interactions energy: -197.005 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.784 local terms energy: -93.989933 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -29.042 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -264.095295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.095295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.095295 (E_RNA) where: Base-Base interactions energy: -178.294 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.335 local terms energy: -85.465453 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -261.115471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.115471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.115471 (E_RNA) where: Base-Base interactions energy: -171.301 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.098 local terms energy: -89.716794 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -158.893839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.893839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.893839 (E_RNA) where: Base-Base interactions energy: -83.879 where: short stacking energy: -53.617 Base-Backbone interact. energy: -1.632 local terms energy: -73.383721 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -8.719 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -132.155650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.155650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.155650 (E_RNA) where: Base-Base interactions energy: -63.076 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.029 local terms energy: -69.050539 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -6.872 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -122.629748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.629748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.629748 (E_RNA) where: Base-Base interactions energy: -56.559 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.679 local terms energy: -65.391928 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -9.251 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -319.200799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.200799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.200799 (E_RNA) where: Base-Base interactions energy: -204.395 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.920 local terms energy: -113.886218 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -306.634780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.634780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.634780 (E_RNA) where: Base-Base interactions energy: -205.071 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.252 local terms energy: -101.311908 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -304.471617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.471617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.471617 (E_RNA) where: Base-Base interactions energy: -192.523 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.219 local terms energy: -111.730085 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -289.127873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.127873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.127873 (E_RNA) where: Base-Base interactions energy: -181.138 where: short stacking energy: -99.491 Base-Backbone interact. energy: -0.546 local terms energy: -107.444169 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -290.759790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.759790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759790 (E_RNA) where: Base-Base interactions energy: -187.662 where: short stacking energy: -106.933 Base-Backbone interact. energy: 0.137 local terms energy: -103.235077 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -28.597 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -258.526331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.526331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.526331 (E_RNA) where: Base-Base interactions energy: -167.372 where: short stacking energy: -96.007 Base-Backbone interact. energy: -0.007 local terms energy: -91.148116 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -248.126772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.126772 (E_RNA) where: Base-Base interactions energy: -154.152 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.569 local terms energy: -93.406344 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -148.468538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.468538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.468538 (E_RNA) where: Base-Base interactions energy: -70.842 where: short stacking energy: -65.265 Base-Backbone interact. energy: 3.190 local terms energy: -80.816553 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -11.828 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -115.105959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.105959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.105959 (E_RNA) where: Base-Base interactions energy: -45.452 where: short stacking energy: -43.538 Base-Backbone interact. energy: -0.163 local terms energy: -69.491010 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -4.048 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -103.966410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.966410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.966410 (E_RNA) where: Base-Base interactions energy: -39.440 where: short stacking energy: -41.285 Base-Backbone interact. energy: -0.156 local terms energy: -64.370993 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -8.744 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -322.181844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.181844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181844 (E_RNA) where: Base-Base interactions energy: -204.954 where: short stacking energy: -121.581 Base-Backbone interact. energy: 0.014 local terms energy: -117.241208 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -32.066 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: 180 Temperature: 0.950000 Total energy: -317.099798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.099798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.099798 (E_RNA) where: Base-Base interactions energy: -202.600 where: short stacking energy: -120.275 Base-Backbone interact. energy: -0.083 local terms energy: -114.417053 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -301.879752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.879752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.879752 (E_RNA) where: Base-Base interactions energy: -192.356 where: short stacking energy: -107.792 Base-Backbone interact. energy: -2.769 local terms energy: -106.754987 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -291.967281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.967281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.967281 (E_RNA) where: Base-Base interactions energy: -184.482 where: short stacking energy: -100.808 Base-Backbone interact. energy: -0.970 local terms energy: -106.515766 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -291.235836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.235836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.235836 (E_RNA) where: Base-Base interactions energy: -195.612 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.682 local terms energy: -94.941431 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -27.572 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -271.033116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.033116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.033116 (E_RNA) where: Base-Base interactions energy: -176.107 where: short stacking energy: -98.646 Base-Backbone interact. energy: -0.349 local terms energy: -94.577348 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -244.199937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.199937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.199937 (E_RNA) where: Base-Base interactions energy: -156.564 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.029 local terms energy: -87.607329 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -148.307637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.307637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.307637 (E_RNA) where: Base-Base interactions energy: -68.599 where: short stacking energy: -63.660 Base-Backbone interact. energy: 3.182 local terms energy: -82.890723 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -129.539070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.539070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.539070 (E_RNA) where: Base-Base interactions energy: -56.944 where: short stacking energy: -54.721 Base-Backbone interact. energy: 0.557 local terms energy: -73.151353 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -123.814048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.814048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.814048 (E_RNA) where: Base-Base interactions energy: -40.992 where: short stacking energy: -40.992 Base-Backbone interact. energy: -0.156 local terms energy: -82.666133 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -333.201280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.201280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.201280 (E_RNA) where: Base-Base interactions energy: -207.957 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.671 local terms energy: -124.572897 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -315.823539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.823539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.823539 (E_RNA) where: Base-Base interactions energy: -202.552 where: short stacking energy: -117.722 Base-Backbone interact. energy: -0.024 local terms energy: -113.247299 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -292.611988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.611988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.611988 (E_RNA) where: Base-Base interactions energy: -195.724 where: short stacking energy: -106.285 Base-Backbone interact. energy: 1.928 local terms energy: -98.815716 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -283.580835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.580835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.580835 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.745 local terms energy: -97.376210 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -23.412 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: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -277.833808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.833808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.833808 (E_RNA) where: Base-Base interactions energy: -180.698 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.422 local terms energy: -96.714476 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -27.159 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: 181 Temperature: 1.150000 Total energy: -283.510363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.510363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.510363 (E_RNA) where: Base-Base interactions energy: -183.309 where: short stacking energy: -104.455 Base-Backbone interact. energy: -0.014 local terms energy: -100.187073 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -28.495 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -267.068644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.068644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.068644 (E_RNA) where: Base-Base interactions energy: -174.027 where: short stacking energy: -91.078 Base-Backbone interact. energy: -0.514 local terms energy: -92.527727 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -127.129211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.129211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.129211 (E_RNA) where: Base-Base interactions energy: -62.458 where: short stacking energy: -57.787 Base-Backbone interact. energy: -1.235 local terms energy: -63.435976 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -6.825 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -114.680362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.680362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.680362 (E_RNA) where: Base-Base interactions energy: -38.788 where: short stacking energy: -38.788 Base-Backbone interact. energy: -1.734 local terms energy: -74.158779 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -116.325677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.325677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.325677 (E_RNA) where: Base-Base interactions energy: -46.098 where: short stacking energy: -46.098 Base-Backbone interact. energy: -0.278 local terms energy: -69.949559 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -324.121624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.121624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.121624 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.961 local terms energy: -116.900631 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -316.170656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.170656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.170656 (E_RNA) where: Base-Base interactions energy: -210.506 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.361 local terms energy: -105.303433 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -29.939 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: 182 Temperature: 1.000000 Total energy: -299.139589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.139589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.139589 (E_RNA) where: Base-Base interactions energy: -189.094 where: short stacking energy: -104.426 Base-Backbone interact. energy: 0.215 local terms energy: -110.260194 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -32.830 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -293.402293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.402293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.402293 (E_RNA) where: Base-Base interactions energy: -193.786 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.435 local terms energy: -99.180706 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -28.997 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -285.714138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.714138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.714138 (E_RNA) where: Base-Base interactions energy: -177.115 where: short stacking energy: -105.607 Base-Backbone interact. energy: -0.548 local terms energy: -108.051597 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -264.016512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.016512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.016512 (E_RNA) where: Base-Base interactions energy: -172.141 where: short stacking energy: -93.267 Base-Backbone interact. energy: -0.212 local terms energy: -91.663340 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -275.522488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.522488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.522488 (E_RNA) where: Base-Base interactions energy: -180.912 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.002 local terms energy: -94.608456 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -134.267728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.267728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.267728 (E_RNA) where: Base-Base interactions energy: -65.433 where: short stacking energy: -47.411 Base-Backbone interact. energy: -0.138 local terms energy: -68.696797 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -117.957352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.957352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.957352 (E_RNA) where: Base-Base interactions energy: -46.192 where: short stacking energy: -46.192 Base-Backbone interact. energy: -0.061 local terms energy: -71.704232 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -5.706 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -105.140797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.140797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.140797 (E_RNA) where: Base-Base interactions energy: -43.090 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.224 local terms energy: -61.826541 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -3.505 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -329.987277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.987277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.987277 (E_RNA) where: Base-Base interactions energy: -212.653 where: short stacking energy: -127.756 Base-Backbone interact. energy: -1.029 local terms energy: -116.305700 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -312.434507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.434507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.434507 (E_RNA) where: Base-Base interactions energy: -202.586 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.435 local terms energy: -109.413203 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -302.085433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.085433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.085433 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.681 local terms energy: -99.910260 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -29.999 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -294.410942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.410942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.410942 (E_RNA) where: Base-Base interactions energy: -186.724 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.354 local terms energy: -107.332976 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -23.514 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -284.315673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.315673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.315673 (E_RNA) where: Base-Base interactions energy: -187.699 where: short stacking energy: -107.313 Base-Backbone interact. energy: -0.623 local terms energy: -95.993878 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -284.868480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.868480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.868480 (E_RNA) where: Base-Base interactions energy: -182.948 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.358 local terms energy: -101.561804 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -28.817 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -269.434160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.434160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.434160 (E_RNA) where: Base-Base interactions energy: -178.385 where: short stacking energy: -96.356 Base-Backbone interact. energy: -0.562 local terms energy: -90.487545 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -138.232045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.232045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.232045 (E_RNA) where: Base-Base interactions energy: -62.740 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.530 local terms energy: -74.961218 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -124.668483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.668483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.668483 (E_RNA) where: Base-Base interactions energy: -50.147 where: short stacking energy: -50.147 Base-Backbone interact. energy: -0.640 local terms energy: -73.881760 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -109.406771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.406771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.406771 (E_RNA) where: Base-Base interactions energy: -56.624 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.297 local terms energy: -52.485864 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -5.729 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -318.675778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.675778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.675778 (E_RNA) where: Base-Base interactions energy: -203.017 where: short stacking energy: -120.759 Base-Backbone interact. energy: -1.553 local terms energy: -114.105557 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -29.539 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -320.366318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.366318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.366318 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -117.713 Base-Backbone interact. energy: -1.068 local terms energy: -113.016366 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -312.898149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.898149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.898149 (E_RNA) where: Base-Base interactions energy: -202.223 where: short stacking energy: -105.731 Base-Backbone interact. energy: -0.689 local terms energy: -109.986203 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -29.628 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -306.382392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.382392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.382392 (E_RNA) where: Base-Base interactions energy: -206.067 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.887 local terms energy: -99.428403 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -268.414161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.414161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.414161 (E_RNA) where: Base-Base interactions energy: -176.368 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.667 local terms energy: -91.379474 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -247.519073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.519073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.519073 (E_RNA) where: Base-Base interactions energy: -158.047 where: short stacking energy: -87.156 Base-Backbone interact. energy: 0.785 local terms energy: -90.256371 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -210.980443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.980443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.980443 (E_RNA) where: Base-Base interactions energy: -134.427 where: short stacking energy: -79.018 Base-Backbone interact. energy: 0.233 local terms energy: -76.785907 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -129.349208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.349208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.349208 (E_RNA) where: Base-Base interactions energy: -46.280 where: short stacking energy: -46.856 Base-Backbone interact. energy: 0.759 local terms energy: -83.828386 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -124.652368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.652368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.652368 (E_RNA) where: Base-Base interactions energy: -58.171 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.816 local terms energy: -65.664897 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -113.490369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.490369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.490369 (E_RNA) where: Base-Base interactions energy: -44.605 where: short stacking energy: -40.254 Base-Backbone interact. energy: 0.730 local terms energy: -69.615429 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -315.859715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.859715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.859715 (E_RNA) where: Base-Base interactions energy: -203.635 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.571 local terms energy: -111.653481 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -312.621447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.621447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.621447 (E_RNA) where: Base-Base interactions energy: -203.354 where: short stacking energy: -117.511 Base-Backbone interact. energy: -0.952 local terms energy: -108.315017 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -313.991741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.991741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.991741 (E_RNA) where: Base-Base interactions energy: -202.625 where: short stacking energy: -116.550 Base-Backbone interact. energy: -1.084 local terms energy: -110.283630 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -294.844039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.844039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.844039 (E_RNA) where: Base-Base interactions energy: -198.678 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.164 local terms energy: -96.001764 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -26.654 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -294.266229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.266229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.266229 (E_RNA) where: Base-Base interactions energy: -189.030 where: short stacking energy: -109.255 Base-Backbone interact. energy: 0.087 local terms energy: -105.322844 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -247.276178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.276178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.276178 (E_RNA) where: Base-Base interactions energy: -162.927 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.333 local terms energy: -84.016054 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -265.623590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.623590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.623590 (E_RNA) where: Base-Base interactions energy: -171.937 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.594 local terms energy: -93.092210 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -28.680 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -131.187217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.187217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.187217 (E_RNA) where: Base-Base interactions energy: -58.644 where: short stacking energy: -52.509 Base-Backbone interact. energy: -0.680 local terms energy: -71.863809 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -117.356247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.356247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.356247 (E_RNA) where: Base-Base interactions energy: -45.690 where: short stacking energy: -40.722 Base-Backbone interact. energy: -0.057 local terms energy: -71.608959 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -116.322754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.322754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.322754 (E_RNA) where: Base-Base interactions energy: -48.784 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.455 local terms energy: -67.083844 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -314.596326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.596326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.596326 (E_RNA) where: Base-Base interactions energy: -203.855 where: short stacking energy: -113.102 Base-Backbone interact. energy: -0.281 local terms energy: -110.460739 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -27.350 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -308.493979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.493979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.493979 (E_RNA) where: Base-Base interactions energy: -197.096 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.084 local terms energy: -111.313176 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -312.773329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.773329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.773329 (E_RNA) where: Base-Base interactions energy: -207.528 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.318 local terms energy: -104.927615 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -301.086187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.086187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.086187 (E_RNA) where: Base-Base interactions energy: -196.860 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.028 local terms energy: -104.198102 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -290.235072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.235072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.235072 (E_RNA) where: Base-Base interactions energy: -197.466 where: short stacking energy: -104.508 Base-Backbone interact. energy: -0.882 local terms energy: -91.887382 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -227.765722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.765722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.765722 (E_RNA) where: Base-Base interactions energy: -138.634 where: short stacking energy: -80.119 Base-Backbone interact. energy: 1.226 local terms energy: -90.357296 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -263.166122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.166122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.166122 (E_RNA) where: Base-Base interactions energy: -177.159 where: short stacking energy: -98.930 Base-Backbone interact. energy: 2.493 local terms energy: -88.499321 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -124.336029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.336029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.336029 (E_RNA) where: Base-Base interactions energy: -65.788 where: short stacking energy: -65.788 Base-Backbone interact. energy: 0.086 local terms energy: -58.633978 where: bonds (distance) C4'-P energy: -8.814 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -7.909 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -118.705472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.705472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.705472 (E_RNA) where: Base-Base interactions energy: -46.474 where: short stacking energy: -46.474 Base-Backbone interact. energy: 0.409 local terms energy: -72.639999 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -107.610775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.610775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.610775 (E_RNA) where: Base-Base interactions energy: -42.024 where: short stacking energy: -40.333 Base-Backbone interact. energy: 0.188 local terms energy: -65.774227 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -324.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227599 (E_RNA) where: Base-Base interactions energy: -213.059 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.748 local terms energy: -110.420605 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -27.444 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -315.861987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.861987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.861987 (E_RNA) where: Base-Base interactions energy: -202.670 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.548 local terms energy: -112.644310 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -309.893428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.893428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893428 (E_RNA) where: Base-Base interactions energy: -201.944 where: short stacking energy: -115.024 Base-Backbone interact. energy: -0.004 local terms energy: -107.945411 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -29.473 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -300.852256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.852256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.852256 (E_RNA) where: Base-Base interactions energy: -201.920 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.328 local terms energy: -98.604524 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -282.170539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.170539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.170539 (E_RNA) where: Base-Base interactions energy: -182.320 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.003 local terms energy: -99.848023 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -270.470712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.470712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.470712 (E_RNA) where: Base-Base interactions energy: -174.227 where: short stacking energy: -91.266 Base-Backbone interact. energy: 0.568 local terms energy: -96.811708 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -217.534255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.534255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.534255 (E_RNA) where: Base-Base interactions energy: -121.545 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.855 local terms energy: -95.133361 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -122.823535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.823535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.823535 (E_RNA) where: Base-Base interactions energy: -47.333 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.087 local terms energy: -75.404011 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.287 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: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -114.703207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.703207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.703207 (E_RNA) where: Base-Base interactions energy: -42.198 where: short stacking energy: -31.062 Base-Backbone interact. energy: -1.345 local terms energy: -71.160594 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -120.398509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.398509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.398509 (E_RNA) where: Base-Base interactions energy: -55.427 where: short stacking energy: -41.621 Base-Backbone interact. energy: -0.404 local terms energy: -64.567338 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -314.507969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.507969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.507969 (E_RNA) where: Base-Base interactions energy: -199.632 where: short stacking energy: -109.567 Base-Backbone interact. energy: -0.673 local terms energy: -114.202678 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -317.293175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.293175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.293175 (E_RNA) where: Base-Base interactions energy: -206.505 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.003 local terms energy: -110.784694 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -314.271647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.271647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.271647 (E_RNA) where: Base-Base interactions energy: -210.052 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.979 local terms energy: -103.240320 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -30.380 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -301.809656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.809656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.809656 (E_RNA) where: Base-Base interactions energy: -201.033 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.382 local terms energy: -100.395380 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -297.394876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.394876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.394876 (E_RNA) where: Base-Base interactions energy: -188.951 where: short stacking energy: -110.631 Base-Backbone interact. energy: 0.144 local terms energy: -108.587160 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -237.942590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.942590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.942590 (E_RNA) where: Base-Base interactions energy: -139.122 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.178 local terms energy: -98.642086 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -228.507423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.507423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.507423 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -82.655 Base-Backbone interact. energy: -1.411 local terms energy: -89.233051 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -117.061820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.061820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.061820 (E_RNA) where: Base-Base interactions energy: -51.115 where: short stacking energy: -48.472 Base-Backbone interact. energy: -1.202 local terms energy: -64.745224 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -7.035 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -120.879144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.879144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.879144 (E_RNA) where: Base-Base interactions energy: -53.751 where: short stacking energy: -49.817 Base-Backbone interact. energy: 0.237 local terms energy: -67.364911 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -116.163001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.163001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.163001 (E_RNA) where: Base-Base interactions energy: -58.654 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.375 local terms energy: -57.134128 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -317.782750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.782750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.782750 (E_RNA) where: Base-Base interactions energy: -202.117 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.612 local terms energy: -115.054518 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -29.889 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -311.420837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.420837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.420837 (E_RNA) where: Base-Base interactions energy: -204.182 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.554 local terms energy: -106.684982 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -27.785 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -314.251432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.251432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.251432 (E_RNA) where: Base-Base interactions energy: -207.066 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.518 local terms energy: -106.666881 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -281.676067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.676067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.676067 (E_RNA) where: Base-Base interactions energy: -183.814 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.400 local terms energy: -97.461962 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -297.847599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.847599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.847599 (E_RNA) where: Base-Base interactions energy: -196.306 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.002 local terms energy: -101.539084 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -27.784 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: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -223.092099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.092099 (E_RNA) where: Base-Base interactions energy: -141.993 where: short stacking energy: -76.788 Base-Backbone interact. energy: -1.369 local terms energy: -79.730173 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -207.732358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.732358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.732358 (E_RNA) where: Base-Base interactions energy: -124.606 where: short stacking energy: -66.256 Base-Backbone interact. energy: -0.530 local terms energy: -82.596341 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -124.225241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.225241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.225241 (E_RNA) where: Base-Base interactions energy: -59.716 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.286 local terms energy: -64.223297 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -128.396856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.396856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.396856 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.174 local terms energy: -69.881786 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -110.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.703588 (E_RNA) where: Base-Base interactions energy: -49.182 where: short stacking energy: -40.580 Base-Backbone interact. energy: -0.914 local terms energy: -60.607862 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -5.437 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -311.538129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.538129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.538129 (E_RNA) where: Base-Base interactions energy: -205.043 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.043 local terms energy: -106.452367 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -319.193897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.193897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.193897 (E_RNA) where: Base-Base interactions energy: -205.237 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.036 local terms energy: -113.921250 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -315.901167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.901167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.901167 (E_RNA) where: Base-Base interactions energy: -207.072 where: short stacking energy: -127.321 Base-Backbone interact. energy: -0.000 local terms energy: -108.828822 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -293.910745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.910745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910745 (E_RNA) where: Base-Base interactions energy: -194.231 where: short stacking energy: -112.016 Base-Backbone interact. energy: -1.476 local terms energy: -98.203138 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -238.301780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.301780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.301780 (E_RNA) where: Base-Base interactions energy: -143.259 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.158 local terms energy: -94.884756 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -17.820 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: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -285.065067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.065067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.065067 (E_RNA) where: Base-Base interactions energy: -187.232 where: short stacking energy: -96.575 Base-Backbone interact. energy: -1.436 local terms energy: -96.397506 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -149.325118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.325118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.325118 (E_RNA) where: Base-Base interactions energy: -69.749 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.018 local terms energy: -79.557802 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -15.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -207.001659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.001659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.001659 (E_RNA) where: Base-Base interactions energy: -135.353 where: short stacking energy: -69.237 Base-Backbone interact. energy: -0.870 local terms energy: -70.778640 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -133.864274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.864274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.864274 (E_RNA) where: Base-Base interactions energy: -57.067 where: short stacking energy: -57.067 Base-Backbone interact. energy: -0.325 local terms energy: -76.472582 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -117.455641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.455641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.455641 (E_RNA) where: Base-Base interactions energy: -48.506 where: short stacking energy: -46.201 Base-Backbone interact. energy: -0.009 local terms energy: -68.940611 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -14.217 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: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -311.833279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.833279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.833279 (E_RNA) where: Base-Base interactions energy: -198.194 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.130 local terms energy: -113.509091 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -315.192269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.192269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.192269 (E_RNA) where: Base-Base interactions energy: -204.137 where: short stacking energy: -111.757 Base-Backbone interact. energy: -0.990 local terms energy: -110.064657 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -304.160846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.160846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.160846 (E_RNA) where: Base-Base interactions energy: -202.852 where: short stacking energy: -112.379 Base-Backbone interact. energy: -1.341 local terms energy: -99.967533 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -27.265 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -294.312925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.312925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.312925 (E_RNA) where: Base-Base interactions energy: -191.038 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.015 local terms energy: -103.260545 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -282.420723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.420723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.420723 (E_RNA) where: Base-Base interactions energy: -182.827 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.756 local terms energy: -98.837924 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -280.970187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970187 (E_RNA) where: Base-Base interactions energy: -183.146 where: short stacking energy: -101.750 Base-Backbone interact. energy: -0.971 local terms energy: -96.853651 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -150.834301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.834301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.834301 (E_RNA) where: Base-Base interactions energy: -77.312 where: short stacking energy: -66.015 Base-Backbone interact. energy: 0.605 local terms energy: -74.127615 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -211.304910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.304910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.304910 (E_RNA) where: Base-Base interactions energy: -134.489 where: short stacking energy: -71.714 Base-Backbone interact. energy: -0.596 local terms energy: -76.219865 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -117.690908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.690908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.690908 (E_RNA) where: Base-Base interactions energy: -46.866 where: short stacking energy: -46.866 Base-Backbone interact. energy: 0.701 local terms energy: -71.526325 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -113.405457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.405457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.405457 (E_RNA) where: Base-Base interactions energy: -53.469 where: short stacking energy: -50.632 Base-Backbone interact. energy: 1.928 local terms energy: -61.864792 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -313.265971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.265971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.265971 (E_RNA) where: Base-Base interactions energy: -200.259 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.001 local terms energy: -113.006390 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -316.678032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.678032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.678032 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.519 local terms energy: -107.655337 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -302.973595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.973595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.973595 (E_RNA) where: Base-Base interactions energy: -192.004 where: short stacking energy: -106.668 Base-Backbone interact. energy: -1.450 local terms energy: -109.519781 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -293.789608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.789608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.789608 (E_RNA) where: Base-Base interactions energy: -189.759 where: short stacking energy: -106.884 Base-Backbone interact. energy: -1.180 local terms energy: -102.850090 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -297.798873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.798873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.798873 (E_RNA) where: Base-Base interactions energy: -195.974 where: short stacking energy: -102.575 Base-Backbone interact. energy: -0.422 local terms energy: -101.403115 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -28.854 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -262.437496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.437496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.437496 (E_RNA) where: Base-Base interactions energy: -167.957 where: short stacking energy: -93.650 Base-Backbone interact. energy: -0.323 local terms energy: -94.157361 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -242.672090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.672090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.672090 (E_RNA) where: Base-Base interactions energy: -159.735 where: short stacking energy: -93.473 Base-Backbone interact. energy: -0.505 local terms energy: -82.432287 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -125.548214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.548214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.548214 (E_RNA) where: Base-Base interactions energy: -58.309 where: short stacking energy: -47.948 Base-Backbone interact. energy: 0.814 local terms energy: -68.053877 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -127.043263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.043263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.043263 (E_RNA) where: Base-Base interactions energy: -73.586 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.970 local terms energy: -52.487587 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -104.524260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.524260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.524260 (E_RNA) where: Base-Base interactions energy: -32.126 where: short stacking energy: -30.417 Base-Backbone interact. energy: -0.146 local terms energy: -72.252702 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -13.125 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: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -317.032722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.032722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.032722 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -117.598 Base-Backbone interact. energy: -1.206 local terms energy: -112.518253 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -316.470977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.470977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.470977 (E_RNA) where: Base-Base interactions energy: -203.585 where: short stacking energy: -115.230 Base-Backbone interact. energy: -0.119 local terms energy: -112.766289 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -301.349852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.349852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.349852 (E_RNA) where: Base-Base interactions energy: -198.904 where: short stacking energy: -106.522 Base-Backbone interact. energy: -0.003 local terms energy: -102.443279 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -291.708666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.708666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.708666 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.813 local terms energy: -99.304071 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -272.271266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.271266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.271266 (E_RNA) where: Base-Base interactions energy: -184.064 where: short stacking energy: -99.175 Base-Backbone interact. energy: 0.756 local terms energy: -88.963630 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -254.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.375776 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.228 local terms energy: -90.533537 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -272.027503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.027503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.027503 (E_RNA) where: Base-Base interactions energy: -188.095 where: short stacking energy: -94.390 Base-Backbone interact. energy: 1.324 local terms energy: -85.256957 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -121.297197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.297197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.297197 (E_RNA) where: Base-Base interactions energy: -44.946 where: short stacking energy: -45.458 Base-Backbone interact. energy: 0.140 local terms energy: -76.491516 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -125.596160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.596160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.596160 (E_RNA) where: Base-Base interactions energy: -60.264 where: short stacking energy: -47.413 Base-Backbone interact. energy: -0.830 local terms energy: -64.501373 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -111.482204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.482204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.482204 (E_RNA) where: Base-Base interactions energy: -47.072 where: short stacking energy: -46.954 Base-Backbone interact. energy: -0.144 local terms energy: -64.266215 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -317.620898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.620898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.620898 (E_RNA) where: Base-Base interactions energy: -197.888 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.215 local terms energy: -119.517504 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -323.031293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.031293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.031293 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -122.645 Base-Backbone interact. energy: -1.150 local terms energy: -109.362265 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -316.987381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.987381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.987381 (E_RNA) where: Base-Base interactions energy: -205.099 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.462 local terms energy: -111.425747 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -288.890424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.890424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.890424 (E_RNA) where: Base-Base interactions energy: -185.638 where: short stacking energy: -103.805 Base-Backbone interact. energy: -1.384 local terms energy: -101.868515 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -281.963800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.963800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.963800 (E_RNA) where: Base-Base interactions energy: -179.525 where: short stacking energy: -99.962 Base-Backbone interact. energy: -0.306 local terms energy: -102.132696 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -265.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.519490 (E_RNA) where: Base-Base interactions energy: -158.825 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.041 local terms energy: -106.653396 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -23.739 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -242.497963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.497963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.497963 (E_RNA) where: Base-Base interactions energy: -155.988 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.486 local terms energy: -86.023304 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -121.532447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.532447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.532447 (E_RNA) where: Base-Base interactions energy: -60.200 where: short stacking energy: -57.361 Base-Backbone interact. energy: 0.307 local terms energy: -61.639053 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -8.798 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -119.462052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.462052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.462052 (E_RNA) where: Base-Base interactions energy: -62.320 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.292 local terms energy: -56.849129 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -2.198 tors. eta vs tors. theta energy: -1.689 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -119.292524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.292524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.292524 (E_RNA) where: Base-Base interactions energy: -56.546 where: short stacking energy: -45.328 Base-Backbone interact. energy: -0.675 local terms energy: -62.071143 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -8.108 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -312.323392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.323392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.323392 (E_RNA) where: Base-Base interactions energy: -202.910 where: short stacking energy: -123.260 Base-Backbone interact. energy: -0.060 local terms energy: -109.352983 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -313.278324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.278324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.278324 (E_RNA) where: Base-Base interactions energy: -200.744 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.654 local terms energy: -111.880596 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -316.039895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.039895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.039895 (E_RNA) where: Base-Base interactions energy: -211.359 where: short stacking energy: -123.262 Base-Backbone interact. energy: -1.464 local terms energy: -103.216810 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -274.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.791295 (E_RNA) where: Base-Base interactions energy: -175.424 where: short stacking energy: -89.886 Base-Backbone interact. energy: -1.506 local terms energy: -97.861317 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -21.032 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -294.491882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.491882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.491882 (E_RNA) where: Base-Base interactions energy: -191.885 where: short stacking energy: -105.236 Base-Backbone interact. energy: -1.547 local terms energy: -101.059681 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -244.764909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.764909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.764909 (E_RNA) where: Base-Base interactions energy: -149.731 where: short stacking energy: -96.872 Base-Backbone interact. energy: -0.006 local terms energy: -95.027111 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -26.943 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -221.004196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.004196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.004196 (E_RNA) where: Base-Base interactions energy: -140.374 where: short stacking energy: -78.759 Base-Backbone interact. energy: 0.740 local terms energy: -81.369451 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -141.554089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.554089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.554089 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -53.110 Base-Backbone interact. energy: -0.025 local terms energy: -72.080049 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -117.728827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.728827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.728827 (E_RNA) where: Base-Base interactions energy: -48.833 where: short stacking energy: -34.775 Base-Backbone interact. energy: -0.793 local terms energy: -68.101918 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -105.852290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.852290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.852290 (E_RNA) where: Base-Base interactions energy: -38.782 where: short stacking energy: -36.968 Base-Backbone interact. energy: -0.432 local terms energy: -66.637446 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -5.740 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -320.198618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.198618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.198618 (E_RNA) where: Base-Base interactions energy: -204.091 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.135 local terms energy: -115.972494 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -320.589818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.589818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.589818 (E_RNA) where: Base-Base interactions energy: -215.256 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.912 local terms energy: -104.421756 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -28.993 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: 196 Temperature: 1.000000 Total energy: -315.575521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.575521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.575521 (E_RNA) where: Base-Base interactions energy: -200.499 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.054 local terms energy: -115.022546 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -294.107421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.107421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.107421 (E_RNA) where: Base-Base interactions energy: -187.742 where: short stacking energy: -96.179 Base-Backbone interact. energy: -0.163 local terms energy: -106.202282 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -279.548592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548592 (E_RNA) where: Base-Base interactions energy: -186.353 where: short stacking energy: -104.321 Base-Backbone interact. energy: -1.630 local terms energy: -91.565518 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -246.559372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.559372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.559372 (E_RNA) where: Base-Base interactions energy: -158.360 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.633 local terms energy: -87.566166 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -139.677206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.677206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.677206 (E_RNA) where: Base-Base interactions energy: -70.362 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.458 local terms energy: -68.856879 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -204.991477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.991477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.991477 (E_RNA) where: Base-Base interactions energy: -117.024 where: short stacking energy: -69.180 Base-Backbone interact. energy: -1.374 local terms energy: -86.592899 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -120.844121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.844121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.844121 (E_RNA) where: Base-Base interactions energy: -64.146 where: short stacking energy: -54.618 Base-Backbone interact. energy: 1.507 local terms energy: -58.205059 where: bonds (distance) C4'-P energy: -6.908 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -115.461889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.461889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.461889 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -41.659 Base-Backbone interact. energy: -0.204 local terms energy: -71.977119 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -7.852 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -315.081251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.081251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.081251 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.878 local terms energy: -111.992228 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -29.884 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: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -320.133526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.133526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.133526 (E_RNA) where: Base-Base interactions energy: -208.258 where: short stacking energy: -121.195 Base-Backbone interact. energy: -0.904 local terms energy: -110.971343 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -34.042 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -301.267494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.267494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.267494 (E_RNA) where: Base-Base interactions energy: -200.464 where: short stacking energy: -103.488 Base-Backbone interact. energy: -1.091 local terms energy: -99.712342 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -21.912 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -289.924716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.924716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.924716 (E_RNA) where: Base-Base interactions energy: -187.578 where: short stacking energy: -99.883 Base-Backbone interact. energy: -0.823 local terms energy: -101.523960 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -278.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.265220 (E_RNA) where: Base-Base interactions energy: -177.662 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.534 local terms energy: -100.069583 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -25.747 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -221.883891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.883891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.883891 (E_RNA) where: Base-Base interactions energy: -134.768 where: short stacking energy: -83.865 Base-Backbone interact. energy: -0.355 local terms energy: -86.761154 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -139.850547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.850547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.850547 (E_RNA) where: Base-Base interactions energy: -59.906 where: short stacking energy: -54.861 Base-Backbone interact. energy: -0.405 local terms energy: -79.539404 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -122.983701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.983701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.983701 (E_RNA) where: Base-Base interactions energy: -52.646 where: short stacking energy: -52.646 Base-Backbone interact. energy: -0.178 local terms energy: -70.159766 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -192.199659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.199659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.199659 (E_RNA) where: Base-Base interactions energy: -121.324 where: short stacking energy: -69.809 Base-Backbone interact. energy: -0.307 local terms energy: -70.568958 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -10.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -101.857660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.857660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.857660 (E_RNA) where: Base-Base interactions energy: -38.116 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.552 local terms energy: -63.189590 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -320.904491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.904491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.904491 (E_RNA) where: Base-Base interactions energy: -210.702 where: short stacking energy: -119.778 Base-Backbone interact. energy: -0.039 local terms energy: -110.164131 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -318.744332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.744332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.744332 (E_RNA) where: Base-Base interactions energy: -200.671 where: short stacking energy: -117.836 Base-Backbone interact. energy: -1.202 local terms energy: -116.871372 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -31.604 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -311.253896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.253896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.253896 (E_RNA) where: Base-Base interactions energy: -193.203 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.324 local terms energy: -117.726248 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -301.291288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.291288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.291288 (E_RNA) where: Base-Base interactions energy: -192.456 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.003 local terms energy: -108.832229 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -234.308250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.308250 (E_RNA) where: Base-Base interactions energy: -150.444 where: short stacking energy: -80.208 Base-Backbone interact. energy: -0.055 local terms energy: -83.809496 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -16.248 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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -243.079263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.079263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.079263 (E_RNA) where: Base-Base interactions energy: -142.914 where: short stacking energy: -83.216 Base-Backbone interact. energy: -0.728 local terms energy: -99.437064 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -142.043170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.043170 (E_RNA) where: Base-Base interactions energy: -66.373 where: short stacking energy: -64.932 Base-Backbone interact. energy: 1.315 local terms energy: -76.984236 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -10.481 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -186.885286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.885286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.885286 (E_RNA) where: Base-Base interactions energy: -115.523 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.059 local terms energy: -71.303369 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -113.373027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.373027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.373027 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -37.640 Base-Backbone interact. energy: -0.414 local terms energy: -73.748262 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -199.153011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.153011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.153011 (E_RNA) where: Base-Base interactions energy: -113.033 where: short stacking energy: -59.325 Base-Backbone interact. energy: 0.333 local terms energy: -86.453574 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -323.767147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.767147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.767147 (E_RNA) where: Base-Base interactions energy: -206.689 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.845 local terms energy: -116.232871 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -315.031719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.031719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.031719 (E_RNA) where: Base-Base interactions energy: -201.247 where: short stacking energy: -116.200 Base-Backbone interact. energy: 0.898 local terms energy: -114.682905 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -303.781579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.781579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.781579 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -119.059 Base-Backbone interact. energy: -0.688 local terms energy: -98.544351 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -29.642 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -278.804797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804797 (E_RNA) where: Base-Base interactions energy: -178.749 where: short stacking energy: -97.493 Base-Backbone interact. energy: -0.156 local terms energy: -99.899263 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -239.509548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.509548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.509548 (E_RNA) where: Base-Base interactions energy: -148.512 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.008 local terms energy: -90.988729 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -242.202726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.202726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.202726 (E_RNA) where: Base-Base interactions energy: -145.002 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.469 local terms energy: -96.732268 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -24.142 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -145.502148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.502148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.502148 (E_RNA) where: Base-Base interactions energy: -71.237 where: short stacking energy: -60.452 Base-Backbone interact. energy: -0.034 local terms energy: -74.231351 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -177.479813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.479813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.479813 (E_RNA) where: Base-Base interactions energy: -102.902 where: short stacking energy: -66.455 Base-Backbone interact. energy: 0.438 local terms energy: -75.015637 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -17.641 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: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -123.992200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.992200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.992200 (E_RNA) where: Base-Base interactions energy: -56.473 where: short stacking energy: -55.450 Base-Backbone interact. energy: 0.895 local terms energy: -68.414431 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -9.284 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -173.192504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.192504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.192504 (E_RNA) where: Base-Base interactions energy: -104.994 where: short stacking energy: -54.722 Base-Backbone interact. energy: 0.536 local terms energy: -68.734273 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -319.012417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.012417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.012417 (E_RNA) where: Base-Base interactions energy: -208.721 where: short stacking energy: -111.649 Base-Backbone interact. energy: -0.002 local terms energy: -110.290185 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -305.356980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.356980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.356980 (E_RNA) where: Base-Base interactions energy: -198.552 where: short stacking energy: -111.014 Base-Backbone interact. energy: -1.063 local terms energy: -105.742557 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -293.288859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.288859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.288859 (E_RNA) where: Base-Base interactions energy: -188.605 where: short stacking energy: -104.453 Base-Backbone interact. energy: -1.445 local terms energy: -103.238554 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -298.986138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.986138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.986138 (E_RNA) where: Base-Base interactions energy: -192.251 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.235 local terms energy: -106.499574 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -280.040309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.040309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.040309 (E_RNA) where: Base-Base interactions energy: -174.575 where: short stacking energy: -92.396 Base-Backbone interact. energy: -0.039 local terms energy: -105.426156 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -290.957515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.957515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.957515 (E_RNA) where: Base-Base interactions energy: -196.686 where: short stacking energy: -102.910 Base-Backbone interact. energy: -0.578 local terms energy: -93.693684 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -194.537296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.537296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.537296 (E_RNA) where: Base-Base interactions energy: -109.894 where: short stacking energy: -62.479 Base-Backbone interact. energy: 0.925 local terms energy: -85.569007 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -16.117 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -110.136497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.136497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.136497 (E_RNA) where: Base-Base interactions energy: -45.592 where: short stacking energy: -45.592 Base-Backbone interact. energy: -0.009 local terms energy: -64.535810 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -119.495096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.495096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.495096 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -40.607 Base-Backbone interact. energy: -0.793 local terms energy: -73.444402 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -11.691 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -120.870231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.870231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.870231 (E_RNA) where: Base-Base interactions energy: -50.875 where: short stacking energy: -48.160 Base-Backbone interact. energy: -0.099 local terms energy: -69.896572 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -317.186938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.186938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.186938 (E_RNA) where: Base-Base interactions energy: -204.978 where: short stacking energy: -105.950 Base-Backbone interact. energy: -1.079 local terms energy: -111.129836 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -309.859596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.859596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.859596 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.410 local terms energy: -105.739343 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -297.493767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.493767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.493767 (E_RNA) where: Base-Base interactions energy: -193.543 where: short stacking energy: -93.838 Base-Backbone interact. energy: -0.524 local terms energy: -103.427069 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -292.991884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.991884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.991884 (E_RNA) where: Base-Base interactions energy: -189.709 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.047 local terms energy: -103.235862 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -279.909646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.909646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.909646 (E_RNA) where: Base-Base interactions energy: -178.150 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.365 local terms energy: -101.394145 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -281.857639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.857639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.857639 (E_RNA) where: Base-Base interactions energy: -176.836 where: short stacking energy: -92.555 Base-Backbone interact. energy: -0.088 local terms energy: -104.933709 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -203.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.101509 (E_RNA) where: Base-Base interactions energy: -111.811 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.228 local terms energy: -91.062118 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -118.953779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.953779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.953779 (E_RNA) where: Base-Base interactions energy: -51.584 where: short stacking energy: -47.452 Base-Backbone interact. energy: -0.062 local terms energy: -67.308130 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -108.976071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.976071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.976071 (E_RNA) where: Base-Base interactions energy: -41.843 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.621 local terms energy: -66.512874 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -110.979604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.979604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.979604 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.238 local terms energy: -64.449993 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -2.925 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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -319.218404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.218404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.218404 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.936 local terms energy: -117.310380 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -29.721 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -310.843802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.843802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.843802 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -121.402 Base-Backbone interact. energy: -0.241 local terms energy: -104.098430 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -301.369136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.369136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.369136 (E_RNA) where: Base-Base interactions energy: -195.492 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.596 local terms energy: -105.280946 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -294.396044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.396044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.396044 (E_RNA) where: Base-Base interactions energy: -199.411 where: short stacking energy: -105.469 Base-Backbone interact. energy: -0.360 local terms energy: -94.625695 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -25.666 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -297.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.478729 (E_RNA) where: Base-Base interactions energy: -195.206 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.184 local terms energy: -102.088567 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -270.418775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.418775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.418775 (E_RNA) where: Base-Base interactions energy: -177.754 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.821 local terms energy: -91.843735 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -186.478376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.478376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.478376 (E_RNA) where: Base-Base interactions energy: -101.918 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.252 local terms energy: -84.308560 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -124.013796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.013796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.013796 (E_RNA) where: Base-Base interactions energy: -51.332 where: short stacking energy: -51.310 Base-Backbone interact. energy: 0.121 local terms energy: -72.802007 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -129.354844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.354844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.354844 (E_RNA) where: Base-Base interactions energy: -54.786 where: short stacking energy: -54.226 Base-Backbone interact. energy: -0.060 local terms energy: -74.508763 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -126.430307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.430307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.430307 (E_RNA) where: Base-Base interactions energy: -58.917 where: short stacking energy: -41.819 Base-Backbone interact. energy: 1.902 local terms energy: -69.415295 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -323.369708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.369708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.369708 (E_RNA) where: Base-Base interactions energy: -210.152 where: short stacking energy: -117.195 Base-Backbone interact. energy: -2.254 local terms energy: -110.963825 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -307.053231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.053231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.053231 (E_RNA) where: Base-Base interactions energy: -188.624 where: short stacking energy: -101.281 Base-Backbone interact. energy: -1.252 local terms energy: -117.177765 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -314.976678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.976678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.976678 (E_RNA) where: Base-Base interactions energy: -203.522 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.573 local terms energy: -110.881642 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -294.233402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.233402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.233402 (E_RNA) where: Base-Base interactions energy: -190.512 where: short stacking energy: -97.136 Base-Backbone interact. energy: 0.997 local terms energy: -104.718137 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -288.471623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.471623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.471623 (E_RNA) where: Base-Base interactions energy: -184.798 where: short stacking energy: -103.870 Base-Backbone interact. energy: -1.655 local terms energy: -102.018847 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -273.685140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.685140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.685140 (E_RNA) where: Base-Base interactions energy: -181.210 where: short stacking energy: -97.047 Base-Backbone interact. energy: -2.110 local terms energy: -90.365575 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -196.751816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.751816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.751816 (E_RNA) where: Base-Base interactions energy: -113.222 where: short stacking energy: -64.971 Base-Backbone interact. energy: -1.255 local terms energy: -82.274580 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -146.993279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.993279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.993279 (E_RNA) where: Base-Base interactions energy: -69.013 where: short stacking energy: -69.013 Base-Backbone interact. energy: -0.075 local terms energy: -77.904955 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -123.883232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.883232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.883232 (E_RNA) where: Base-Base interactions energy: -51.396 where: short stacking energy: -48.392 Base-Backbone interact. energy: -0.496 local terms energy: -71.990961 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -11.791 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -101.278955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.278955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.278955 (E_RNA) where: Base-Base interactions energy: -42.099 where: short stacking energy: -37.499 Base-Backbone interact. energy: -0.260 local terms energy: -58.919652 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -2.370 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -326.547726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.547726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.547726 (E_RNA) where: Base-Base interactions energy: -208.752 where: short stacking energy: -112.677 Base-Backbone interact. energy: -1.343 local terms energy: -116.453078 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -315.936174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936174 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.672 local terms energy: -112.325655 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -305.712030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.712030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.712030 (E_RNA) where: Base-Base interactions energy: -189.428 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.855 local terms energy: -115.429339 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -294.456619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.456619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.456619 (E_RNA) where: Base-Base interactions energy: -188.614 where: short stacking energy: -107.134 Base-Backbone interact. energy: -2.758 local terms energy: -103.085408 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -274.154683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.154683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.154683 (E_RNA) where: Base-Base interactions energy: -178.945 where: short stacking energy: -92.077 Base-Backbone interact. energy: -1.048 local terms energy: -94.161051 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -294.986389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.986389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.986389 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -104.047 Base-Backbone interact. energy: -0.499 local terms energy: -102.524198 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -30.516 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -192.793836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.793836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.793836 (E_RNA) where: Base-Base interactions energy: -109.297 where: short stacking energy: -65.821 Base-Backbone interact. energy: 0.647 local terms energy: -84.143409 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -7.696 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -128.082226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.082226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.082226 (E_RNA) where: Base-Base interactions energy: -63.593 where: short stacking energy: -60.065 Base-Backbone interact. energy: -1.616 local terms energy: -62.872497 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -8.339 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -121.618610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.618610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.618610 (E_RNA) where: Base-Base interactions energy: -52.252 where: short stacking energy: -52.030 Base-Backbone interact. energy: -1.134 local terms energy: -68.231727 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -109.522470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.522470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.522470 (E_RNA) where: Base-Base interactions energy: -41.682 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.264 local terms energy: -67.576472 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -322.842137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.842137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.842137 (E_RNA) where: Base-Base interactions energy: -210.338 where: short stacking energy: -116.977 Base-Backbone interact. energy: -0.626 local terms energy: -111.878910 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -315.069807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.069807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.069807 (E_RNA) where: Base-Base interactions energy: -199.805 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.013 local terms energy: -115.252127 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -294.069854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.069854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.069854 (E_RNA) where: Base-Base interactions energy: -188.262 where: short stacking energy: -104.121 Base-Backbone interact. energy: -0.015 local terms energy: -105.792768 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -296.990314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.990314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.990314 (E_RNA) where: Base-Base interactions energy: -194.172 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.581 local terms energy: -102.237946 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -300.261233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.261233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.261233 (E_RNA) where: Base-Base interactions energy: -183.459 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.021 local terms energy: -116.781271 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -287.021063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.021063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.021063 (E_RNA) where: Base-Base interactions energy: -177.629 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.583 local terms energy: -108.808393 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -197.292084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.292084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.292084 (E_RNA) where: Base-Base interactions energy: -112.661 where: short stacking energy: -68.247 Base-Backbone interact. energy: -0.215 local terms energy: -84.416149 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -130.056000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.056000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.056000 (E_RNA) where: Base-Base interactions energy: -53.230 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.305 local terms energy: -76.521047 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -109.855358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.855358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.855358 (E_RNA) where: Base-Base interactions energy: -34.100 where: short stacking energy: -30.602 Base-Backbone interact. energy: 3.294 local terms energy: -79.049323 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -18.240 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -118.000975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.000975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.000975 (E_RNA) where: Base-Base interactions energy: -45.772 where: short stacking energy: -42.854 Base-Backbone interact. energy: -0.292 local terms energy: -71.937515 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -321.722828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.722828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.722828 (E_RNA) where: Base-Base interactions energy: -209.582 where: short stacking energy: -121.580 Base-Backbone interact. energy: -2.384 local terms energy: -109.756617 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -319.826479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.826479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.826479 (E_RNA) where: Base-Base interactions energy: -207.079 where: short stacking energy: -117.838 Base-Backbone interact. energy: -1.915 local terms energy: -110.832557 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -306.869707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.869707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.869707 (E_RNA) where: Base-Base interactions energy: -192.504 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.298 local terms energy: -114.067326 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -278.498997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.498997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.498997 (E_RNA) where: Base-Base interactions energy: -177.416 where: short stacking energy: -98.194 Base-Backbone interact. energy: -3.099 local terms energy: -97.984166 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -308.462068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.462068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.462068 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.646 local terms energy: -111.186037 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -280.675628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.675628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.675628 (E_RNA) where: Base-Base interactions energy: -184.629 where: short stacking energy: -95.410 Base-Backbone interact. energy: -1.064 local terms energy: -94.982655 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -196.979919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.979919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.979919 (E_RNA) where: Base-Base interactions energy: -125.552 where: short stacking energy: -67.975 Base-Backbone interact. energy: -0.916 local terms energy: -70.512631 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -10.627 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -131.312884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.312884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.312884 (E_RNA) where: Base-Base interactions energy: -63.714 where: short stacking energy: -63.714 Base-Backbone interact. energy: -0.308 local terms energy: -67.291394 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -110.992394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.992394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.992394 (E_RNA) where: Base-Base interactions energy: -42.866 where: short stacking energy: -42.866 Base-Backbone interact. energy: -0.023 local terms energy: -68.104179 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -119.772665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.772665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.772665 (E_RNA) where: Base-Base interactions energy: -51.810 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.126 local terms energy: -67.836432 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -8.973 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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -320.644742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.644742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.644742 (E_RNA) where: Base-Base interactions energy: -205.745 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.530 local terms energy: -114.369784 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -306.767696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.767696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.767696 (E_RNA) where: Base-Base interactions energy: -200.039 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.389 local terms energy: -106.339315 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -303.014479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.014479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.014479 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -106.331 Base-Backbone interact. energy: -1.048 local terms energy: -105.748130 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -25.958 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -296.189897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.189897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.189897 (E_RNA) where: Base-Base interactions energy: -188.974 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.583 local terms energy: -106.633564 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -289.388772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.388772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.388772 (E_RNA) where: Base-Base interactions energy: -191.728 where: short stacking energy: -104.279 Base-Backbone interact. energy: -1.262 local terms energy: -96.398155 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -25.267 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -273.336975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.336975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.336975 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -90.373 Base-Backbone interact. energy: -0.100 local terms energy: -91.486849 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -188.476500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.476500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.476500 (E_RNA) where: Base-Base interactions energy: -108.403 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.169 local terms energy: -79.903957 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -8.300 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -129.123056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.123056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.123056 (E_RNA) where: Base-Base interactions energy: -53.770 where: short stacking energy: -46.183 Base-Backbone interact. energy: 1.177 local terms energy: -76.529667 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -129.743779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.743779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.743779 (E_RNA) where: Base-Base interactions energy: -71.407 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.171 local terms energy: -58.165611 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -8.299 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: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -113.618921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.618921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.618921 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.211 local terms energy: -68.719656 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -5.280 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: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -318.622228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.622228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.622228 (E_RNA) where: Base-Base interactions energy: -207.363 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.874 local terms energy: -110.384487 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -319.099961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.099961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.099961 (E_RNA) where: Base-Base interactions energy: -202.708 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.615 local terms energy: -115.776933 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -33.056 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -308.824637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.824637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.824637 (E_RNA) where: Base-Base interactions energy: -201.945 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.876 local terms energy: -106.004105 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -296.918459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.918459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.918459 (E_RNA) where: Base-Base interactions energy: -193.426 where: short stacking energy: -108.113 Base-Backbone interact. energy: -2.040 local terms energy: -101.452911 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -308.177345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.177345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.177345 (E_RNA) where: Base-Base interactions energy: -201.382 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.716 local terms energy: -106.079419 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -279.493895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493895 (E_RNA) where: Base-Base interactions energy: -174.295 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.012 local terms energy: -105.186969 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -184.592628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.592628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.592628 (E_RNA) where: Base-Base interactions energy: -99.024 where: short stacking energy: -70.811 Base-Backbone interact. energy: -0.789 local terms energy: -84.779170 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -11.854 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -132.251292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.251292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.251292 (E_RNA) where: Base-Base interactions energy: -62.083 where: short stacking energy: -62.083 Base-Backbone interact. energy: 1.554 local terms energy: -71.721881 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -9.428 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: 208 Temperature: 1.300000 Total energy: -108.901120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.901120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.901120 (E_RNA) where: Base-Base interactions energy: -39.094 where: short stacking energy: -38.686 Base-Backbone interact. energy: -1.334 local terms energy: -68.473133 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -102.021033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.021033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.021033 (E_RNA) where: Base-Base interactions energy: -40.868 where: short stacking energy: -40.868 Base-Backbone interact. energy: -0.045 local terms energy: -61.108470 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -317.616191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.616191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.616191 (E_RNA) where: Base-Base interactions energy: -200.095 where: short stacking energy: -111.191 Base-Backbone interact. energy: -1.171 local terms energy: -116.350730 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -313.176093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.176093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.176093 (E_RNA) where: Base-Base interactions energy: -202.145 where: short stacking energy: -119.864 Base-Backbone interact. energy: 0.839 local terms energy: -111.870115 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -33.688 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -305.079744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.079744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.079744 (E_RNA) where: Base-Base interactions energy: -193.838 where: short stacking energy: -108.316 Base-Backbone interact. energy: -0.839 local terms energy: -110.402377 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -298.492972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.492972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492972 (E_RNA) where: Base-Base interactions energy: -202.345 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.063 local terms energy: -96.084541 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -278.927312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.927312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.927312 (E_RNA) where: Base-Base interactions energy: -183.215 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.036 local terms energy: -95.677173 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -283.705278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.705278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.705278 (E_RNA) where: Base-Base interactions energy: -184.068 where: short stacking energy: -106.357 Base-Backbone interact. energy: -1.163 local terms energy: -98.474042 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -26.077 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -165.433401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.433401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.433401 (E_RNA) where: Base-Base interactions energy: -93.345 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.562 local terms energy: -71.525967 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.495 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -138.808440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.808440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.808440 (E_RNA) where: Base-Base interactions energy: -60.792 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.513 local terms energy: -77.503250 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -141.862706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.862706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.862706 (E_RNA) where: Base-Base interactions energy: -61.229 where: short stacking energy: -56.395 Base-Backbone interact. energy: -0.093 local terms energy: -80.541169 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -12.223 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -109.610155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.610155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.610155 (E_RNA) where: Base-Base interactions energy: -53.439 where: short stacking energy: -44.597 Base-Backbone interact. energy: -0.121 local terms energy: -56.050017 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -317.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.731759 (E_RNA) where: Base-Base interactions energy: -205.342 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.618 local terms energy: -111.772474 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -28.518 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -314.131269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.131269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.131269 (E_RNA) where: Base-Base interactions energy: -203.639 where: short stacking energy: -121.601 Base-Backbone interact. energy: -1.065 local terms energy: -109.427371 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -308.690358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.690358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.690358 (E_RNA) where: Base-Base interactions energy: -198.453 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.405 local terms energy: -109.832542 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -301.165088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.165088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.165088 (E_RNA) where: Base-Base interactions energy: -195.464 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.191 local terms energy: -105.510067 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -294.443254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.443254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.443254 (E_RNA) where: Base-Base interactions energy: -189.693 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.257 local terms energy: -104.493163 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -32.089 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: 210 Temperature: 1.150000 Total energy: -289.766023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.766023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.766023 (E_RNA) where: Base-Base interactions energy: -191.620 where: short stacking energy: -106.739 Base-Backbone interact. energy: -0.041 local terms energy: -98.104587 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -133.909493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.909493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.909493 (E_RNA) where: Base-Base interactions energy: -59.312 where: short stacking energy: -47.549 Base-Backbone interact. energy: -0.212 local terms energy: -74.385743 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -11.058 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -117.293657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.293657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.293657 (E_RNA) where: Base-Base interactions energy: -47.386 where: short stacking energy: -47.386 Base-Backbone interact. energy: 0.189 local terms energy: -70.097560 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.525 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: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -122.806026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.806026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.806026 (E_RNA) where: Base-Base interactions energy: -49.510 where: short stacking energy: -48.910 Base-Backbone interact. energy: -1.332 local terms energy: -71.964101 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -121.039255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.039255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.039255 (E_RNA) where: Base-Base interactions energy: -63.394 where: short stacking energy: -34.609 Base-Backbone interact. energy: 3.718 local terms energy: -61.363500 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -324.343630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.343630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.343630 (E_RNA) where: Base-Base interactions energy: -209.501 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.375 local terms energy: -114.467795 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -310.052429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.052429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.052429 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.263 local terms energy: -110.083330 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -30.625 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: 211 Temperature: 1.000000 Total energy: -291.872000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.872000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.872000 (E_RNA) where: Base-Base interactions energy: -189.484 where: short stacking energy: -104.830 Base-Backbone interact. energy: 0.710 local terms energy: -103.097805 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -302.692936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.692936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.692936 (E_RNA) where: Base-Base interactions energy: -197.134 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.562 local terms energy: -104.996268 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -291.327148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.327148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.327148 (E_RNA) where: Base-Base interactions energy: -192.253 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.004 local terms energy: -99.070347 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -273.774350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.774350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.774350 (E_RNA) where: Base-Base interactions energy: -177.158 where: short stacking energy: -100.788 Base-Backbone interact. energy: -0.777 local terms energy: -95.839283 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -123.278403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.278403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.278403 (E_RNA) where: Base-Base interactions energy: -42.485 where: short stacking energy: -42.485 Base-Backbone interact. energy: 0.733 local terms energy: -81.526344 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -17.846 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -138.617825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.617825 (E_RNA) where: Base-Base interactions energy: -59.332 where: short stacking energy: -59.332 Base-Backbone interact. energy: 0.052 local terms energy: -79.338120 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -12.961 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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -106.614935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.614935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.614935 (E_RNA) where: Base-Base interactions energy: -38.639 where: short stacking energy: -40.239 Base-Backbone interact. energy: -0.055 local terms energy: -67.921155 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -122.144803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.144803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.144803 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -52.457 Base-Backbone interact. energy: -0.986 local terms energy: -65.698166 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -2.009 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -321.284873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.284873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.284873 (E_RNA) where: Base-Base interactions energy: -206.763 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.025 local terms energy: -114.497284 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -31.437 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: 212 Temperature: 0.950000 Total energy: -315.914649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.914649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.914649 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.576 local terms energy: -112.235771 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -310.235804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.235804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.235804 (E_RNA) where: Base-Base interactions energy: -197.043 where: short stacking energy: -111.519 Base-Backbone interact. energy: -1.059 local terms energy: -112.133857 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -302.840142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.840142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.840142 (E_RNA) where: Base-Base interactions energy: -199.324 where: short stacking energy: -109.318 Base-Backbone interact. energy: 0.922 local terms energy: -104.437746 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -290.405341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.405341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.405341 (E_RNA) where: Base-Base interactions energy: -191.076 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.041 local terms energy: -99.288542 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -274.055059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.055059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.055059 (E_RNA) where: Base-Base interactions energy: -171.893 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.315 local terms energy: -101.847359 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -137.368821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.368821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.368821 (E_RNA) where: Base-Base interactions energy: -62.411 where: short stacking energy: -48.003 Base-Backbone interact. energy: 0.262 local terms energy: -75.219979 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -118.253609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.253609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.253609 (E_RNA) where: Base-Base interactions energy: -53.837 where: short stacking energy: -51.989 Base-Backbone interact. energy: -0.328 local terms energy: -64.088212 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -2.769 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -125.553836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.553836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.553836 (E_RNA) where: Base-Base interactions energy: -56.703 where: short stacking energy: -56.528 Base-Backbone interact. energy: -0.331 local terms energy: -68.519930 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -97.916032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.916032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.916032 (E_RNA) where: Base-Base interactions energy: -42.297 where: short stacking energy: -33.637 Base-Backbone interact. energy: 0.154 local terms energy: -55.773844 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: 5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -319.451418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.451418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.451418 (E_RNA) where: Base-Base interactions energy: -208.279 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.351 local terms energy: -110.821365 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -322.117391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.117391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117391 (E_RNA) where: Base-Base interactions energy: -209.515 where: short stacking energy: -115.846 Base-Backbone interact. energy: -0.580 local terms energy: -112.022744 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -312.575070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.575070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.575070 (E_RNA) where: Base-Base interactions energy: -200.344 where: short stacking energy: -105.258 Base-Backbone interact. energy: -2.334 local terms energy: -109.897088 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -303.888111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.888111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.888111 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -108.784 Base-Backbone interact. energy: -3.106 local terms energy: -109.146573 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -282.662815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.662815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.662815 (E_RNA) where: Base-Base interactions energy: -184.153 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.407 local terms energy: -98.102396 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -284.096296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.096296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.096296 (E_RNA) where: Base-Base interactions energy: -183.097 where: short stacking energy: -98.599 Base-Backbone interact. energy: -0.042 local terms energy: -100.957388 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -139.051856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.051856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.051856 (E_RNA) where: Base-Base interactions energy: -68.011 where: short stacking energy: -68.011 Base-Backbone interact. energy: 1.617 local terms energy: -72.657933 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -126.601998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.601998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.601998 (E_RNA) where: Base-Base interactions energy: -60.847 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.100 local terms energy: -65.654644 where: bonds (distance) C4'-P energy: -6.020 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -6.764 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -127.948754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.948754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.948754 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -50.858 Base-Backbone interact. energy: -0.202 local terms energy: -72.033968 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -5.838 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -113.587845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.587845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.587845 (E_RNA) where: Base-Base interactions energy: -41.034 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.152 local terms energy: -72.402298 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -327.595146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.595146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.595146 (E_RNA) where: Base-Base interactions energy: -216.381 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.614 local terms energy: -110.600512 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -332.890154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.890154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.890154 (E_RNA) where: Base-Base interactions energy: -220.427 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.294 local terms energy: -112.169308 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -29.963 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -313.507420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.507420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.507420 (E_RNA) where: Base-Base interactions energy: -201.254 where: short stacking energy: -115.162 Base-Backbone interact. energy: 0.402 local terms energy: -112.654934 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -302.415571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.415571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.415571 (E_RNA) where: Base-Base interactions energy: -198.369 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.821 local terms energy: -103.226308 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -279.210209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.210209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.210209 (E_RNA) where: Base-Base interactions energy: -192.503 where: short stacking energy: -109.638 Base-Backbone interact. energy: 0.702 local terms energy: -87.408464 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -26.018 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -273.050162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.050162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.050162 (E_RNA) where: Base-Base interactions energy: -176.479 where: short stacking energy: -91.674 Base-Backbone interact. energy: 0.937 local terms energy: -97.508426 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -21.939 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -127.055118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.055118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.055118 (E_RNA) where: Base-Base interactions energy: -61.985 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.739 local terms energy: -64.331365 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: 6.667 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -128.053181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.053181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.053181 (E_RNA) where: Base-Base interactions energy: -66.981 where: short stacking energy: -59.103 Base-Backbone interact. energy: -0.190 local terms energy: -60.881925 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -4.631 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: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -120.653897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.653897 (E_RNA) where: Base-Base interactions energy: -47.685 where: short stacking energy: -47.476 Base-Backbone interact. energy: 0.135 local terms energy: -73.103082 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -13.641 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -116.069306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.069306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.069306 (E_RNA) where: Base-Base interactions energy: -41.652 where: short stacking energy: -33.044 Base-Backbone interact. energy: 0.596 local terms energy: -75.013040 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -0.636 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -330.736245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.736245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.736245 (E_RNA) where: Base-Base interactions energy: -215.364 where: short stacking energy: -124.754 Base-Backbone interact. energy: -0.293 local terms energy: -115.079577 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -324.967588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.967588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.967588 (E_RNA) where: Base-Base interactions energy: -209.426 where: short stacking energy: -111.482 Base-Backbone interact. energy: -0.017 local terms energy: -115.524582 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -313.428769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.428769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.428769 (E_RNA) where: Base-Base interactions energy: -200.772 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.671 local terms energy: -111.985529 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -290.500368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.500368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.500368 (E_RNA) where: Base-Base interactions energy: -187.302 where: short stacking energy: -106.667 Base-Backbone interact. energy: -1.615 local terms energy: -101.582668 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -304.673099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.673099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.673099 (E_RNA) where: Base-Base interactions energy: -191.717 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.867 local terms energy: -112.089390 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -286.612914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.612914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.612914 (E_RNA) where: Base-Base interactions energy: -184.582 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.512 local terms energy: -101.519472 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -29.088 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -127.899280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.899280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.899280 (E_RNA) where: Base-Base interactions energy: -60.683 where: short stacking energy: -60.522 Base-Backbone interact. energy: 1.522 local terms energy: -68.738548 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -131.163995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.163995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.163995 (E_RNA) where: Base-Base interactions energy: -62.288 where: short stacking energy: -59.736 Base-Backbone interact. energy: 0.317 local terms energy: -69.193524 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -14.219 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -125.204511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.204511 (E_RNA) where: Base-Base interactions energy: -50.655 where: short stacking energy: -42.533 Base-Backbone interact. energy: -0.177 local terms energy: -74.372760 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -117.860807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.860807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.860807 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -35.468 Base-Backbone interact. energy: 1.513 local terms energy: -78.241828 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -312.711855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.711855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.711855 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.384 local terms energy: -109.912821 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -318.531943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.531943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.531943 (E_RNA) where: Base-Base interactions energy: -206.892 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.006 local terms energy: -111.633136 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -315.622648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.622648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.622648 (E_RNA) where: Base-Base interactions energy: -204.905 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.000 local terms energy: -110.717294 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -283.297445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.297445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.297445 (E_RNA) where: Base-Base interactions energy: -185.775 where: short stacking energy: -100.211 Base-Backbone interact. energy: -0.350 local terms energy: -97.172911 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -286.764003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.764003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.764003 (E_RNA) where: Base-Base interactions energy: -185.449 where: short stacking energy: -100.439 Base-Backbone interact. energy: -1.098 local terms energy: -100.216885 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -280.765847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.765847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.765847 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.533 local terms energy: -99.460348 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -136.155209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.155209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.155209 (E_RNA) where: Base-Base interactions energy: -57.445 where: short stacking energy: -57.445 Base-Backbone interact. energy: 0.422 local terms energy: -79.132094 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -134.030093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.030093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.030093 (E_RNA) where: Base-Base interactions energy: -63.395 where: short stacking energy: -51.333 Base-Backbone interact. energy: -0.194 local terms energy: -70.440820 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -115.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.388361 (E_RNA) where: Base-Base interactions energy: -45.355 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.182 local terms energy: -69.850681 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -10.503 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -109.828683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.828683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.828683 (E_RNA) where: Base-Base interactions energy: -39.209 where: short stacking energy: -40.809 Base-Backbone interact. energy: -0.167 local terms energy: -70.451731 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: 2.085 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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -314.635196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.635196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.635196 (E_RNA) where: Base-Base interactions energy: -203.525 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.509 local terms energy: -110.601314 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -319.997400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.997400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.997400 (E_RNA) where: Base-Base interactions energy: -206.187 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.784 local terms energy: -113.026681 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -313.410661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.410661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.410661 (E_RNA) where: Base-Base interactions energy: -205.721 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.021 local terms energy: -107.668743 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -288.501721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.501721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.501721 (E_RNA) where: Base-Base interactions energy: -192.116 where: short stacking energy: -105.496 Base-Backbone interact. energy: -1.088 local terms energy: -95.298518 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -273.388693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.388693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.388693 (E_RNA) where: Base-Base interactions energy: -170.935 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.105 local terms energy: -102.348463 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -271.211525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.211525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.211525 (E_RNA) where: Base-Base interactions energy: -179.959 where: short stacking energy: -99.692 Base-Backbone interact. energy: -0.515 local terms energy: -90.737825 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -137.252951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.252951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.252951 (E_RNA) where: Base-Base interactions energy: -66.721 where: short stacking energy: -63.251 Base-Backbone interact. energy: -0.012 local terms energy: -70.520243 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -149.940365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.940365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.940365 (E_RNA) where: Base-Base interactions energy: -87.749 where: short stacking energy: -57.815 Base-Backbone interact. energy: -1.207 local terms energy: -60.984944 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -126.303356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.303356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.303356 (E_RNA) where: Base-Base interactions energy: -64.511 where: short stacking energy: -41.213 Base-Backbone interact. energy: -1.520 local terms energy: -60.273180 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: 1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -114.738676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.738676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.738676 (E_RNA) where: Base-Base interactions energy: -38.425 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.486 local terms energy: -75.827171 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -319.639048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.639048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.639048 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -103.840 Base-Backbone interact. energy: -1.534 local terms energy: -111.397287 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -31.294 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: 218 Temperature: 0.950000 Total energy: -316.753915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.753915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.753915 (E_RNA) where: Base-Base interactions energy: -204.298 where: short stacking energy: -105.501 Base-Backbone interact. energy: -0.691 local terms energy: -111.764976 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -304.139401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.139401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.139401 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.010 local terms energy: -107.261294 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -311.433658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.433658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.433658 (E_RNA) where: Base-Base interactions energy: -203.244 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.064 local terms energy: -108.126088 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -287.165763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.165763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.165763 (E_RNA) where: Base-Base interactions energy: -188.543 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.599 local terms energy: -98.023082 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -282.382904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.382904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.382904 (E_RNA) where: Base-Base interactions energy: -185.027 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.118 local terms energy: -97.237428 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -23.427 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: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -199.468846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.468846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.468846 (E_RNA) where: Base-Base interactions energy: -117.714 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.226 local terms energy: -81.528624 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -127.356235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.356235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.356235 (E_RNA) where: Base-Base interactions energy: -59.168 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.536 local terms energy: -67.651706 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -149.177620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.177620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.177620 (E_RNA) where: Base-Base interactions energy: -66.930 where: short stacking energy: -66.930 Base-Backbone interact. energy: 0.025 local terms energy: -82.273339 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -118.728789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.728789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.728789 (E_RNA) where: Base-Base interactions energy: -58.507 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.582 local terms energy: -59.640234 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -8.966 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -323.119106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.119106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119106 (E_RNA) where: Base-Base interactions energy: -203.059 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.573 local terms energy: -119.486757 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -319.600735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.600735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.600735 (E_RNA) where: Base-Base interactions energy: -205.209 where: short stacking energy: -120.724 Base-Backbone interact. energy: -0.009 local terms energy: -114.382376 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -306.194224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.194224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.194224 (E_RNA) where: Base-Base interactions energy: -202.160 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.167 local terms energy: -103.867614 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -295.188961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.188961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.188961 (E_RNA) where: Base-Base interactions energy: -187.634 where: short stacking energy: -106.486 Base-Backbone interact. energy: -0.021 local terms energy: -107.533890 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -294.283321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.283321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.283321 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -107.123 Base-Backbone interact. energy: -1.164 local terms energy: -97.857537 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -284.390656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.390656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.390656 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.543 local terms energy: -93.896480 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -27.776 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: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -196.039909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.039909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.039909 (E_RNA) where: Base-Base interactions energy: -117.672 where: short stacking energy: -66.962 Base-Backbone interact. energy: -0.274 local terms energy: -78.093542 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -17.396 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -127.343921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.343921 (E_RNA) where: Base-Base interactions energy: -50.476 where: short stacking energy: -49.663 Base-Backbone interact. energy: 0.539 local terms energy: -77.406269 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -9.367 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -115.449674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.449674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.449674 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -51.093 Base-Backbone interact. energy: 0.621 local terms energy: -62.139673 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -6.885 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -104.403241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.403241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.403241 (E_RNA) where: Base-Base interactions energy: -36.916 where: short stacking energy: -34.935 Base-Backbone interact. energy: 0.166 local terms energy: -67.653560 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -2.641 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: 220 Temperature: 0.900000 Total energy: -323.770224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.770224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.770224 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.244 local terms energy: -116.624045 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -321.456806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.456806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.456806 (E_RNA) where: Base-Base interactions energy: -208.912 where: short stacking energy: -124.051 Base-Backbone interact. energy: -1.467 local terms energy: -111.078251 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -296.002200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.002200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.002200 (E_RNA) where: Base-Base interactions energy: -199.680 where: short stacking energy: -108.496 Base-Backbone interact. energy: 0.361 local terms energy: -96.683293 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -26.758 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -300.106600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.106600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.106600 (E_RNA) where: Base-Base interactions energy: -189.111 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.068 local terms energy: -110.927404 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -31.064 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -295.645754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.645754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.645754 (E_RNA) where: Base-Base interactions energy: -196.301 where: short stacking energy: -105.202 Base-Backbone interact. energy: 1.568 local terms energy: -100.912396 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -277.490666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.490666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.490666 (E_RNA) where: Base-Base interactions energy: -181.121 where: short stacking energy: -105.060 Base-Backbone interact. energy: -0.479 local terms energy: -95.890496 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -29.134 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -194.832054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.832054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.832054 (E_RNA) where: Base-Base interactions energy: -127.160 where: short stacking energy: -65.264 Base-Backbone interact. energy: -0.246 local terms energy: -67.426045 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -138.736726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.736726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.736726 (E_RNA) where: Base-Base interactions energy: -63.803 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.236 local terms energy: -74.697390 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -14.813 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -125.701683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.701683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.701683 (E_RNA) where: Base-Base interactions energy: -55.729 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.219 local terms energy: -69.753901 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -114.951979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.951979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.951979 (E_RNA) where: Base-Base interactions energy: -48.009 where: short stacking energy: -48.009 Base-Backbone interact. energy: -0.066 local terms energy: -66.877043 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -11.363 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -318.165866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.165866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.165866 (E_RNA) where: Base-Base interactions energy: -203.582 where: short stacking energy: -120.375 Base-Backbone interact. energy: 0.077 local terms energy: -114.660600 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -316.170983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.170983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.170983 (E_RNA) where: Base-Base interactions energy: -201.660 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.806 local terms energy: -113.705110 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -289.878205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.878205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.878205 (E_RNA) where: Base-Base interactions energy: -186.882 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.235 local terms energy: -102.761690 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -26.639 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -298.757460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.757460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.757460 (E_RNA) where: Base-Base interactions energy: -200.445 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.002 local terms energy: -98.310407 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -290.717924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.717924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.717924 (E_RNA) where: Base-Base interactions energy: -183.048 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.400 local terms energy: -107.269973 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -283.715537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.715537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.715537 (E_RNA) where: Base-Base interactions energy: -181.427 where: short stacking energy: -93.214 Base-Backbone interact. energy: -0.261 local terms energy: -102.027535 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -21.512 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -201.404922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.404922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.404922 (E_RNA) where: Base-Base interactions energy: -116.893 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.627 local terms energy: -83.884937 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -122.279933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.279933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.279933 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -52.457 Base-Backbone interact. energy: -0.785 local terms energy: -65.183276 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -114.762692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.762692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.762692 (E_RNA) where: Base-Base interactions energy: -44.845 where: short stacking energy: -43.068 Base-Backbone interact. energy: 0.059 local terms energy: -69.976198 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -112.490170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.490170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.490170 (E_RNA) where: Base-Base interactions energy: -41.940 where: short stacking energy: -41.940 Base-Backbone interact. energy: -0.134 local terms energy: -70.416158 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -317.791515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.791515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.791515 (E_RNA) where: Base-Base interactions energy: -203.862 where: short stacking energy: -110.540 Base-Backbone interact. energy: -0.539 local terms energy: -113.391054 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.300 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: 222 Temperature: 0.950000 Total energy: -322.422923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.422923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.422923 (E_RNA) where: Base-Base interactions energy: -215.158 where: short stacking energy: -124.991 Base-Backbone interact. energy: -1.717 local terms energy: -105.547654 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -30.385 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -304.343907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.343907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.343907 (E_RNA) where: Base-Base interactions energy: -200.623 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.781 local terms energy: -102.940263 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -297.135484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.135484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.135484 (E_RNA) where: Base-Base interactions energy: -194.924 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.174 local terms energy: -102.037845 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -30.824 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -287.132324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.132324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.132324 (E_RNA) where: Base-Base interactions energy: -188.311 where: short stacking energy: -109.614 Base-Backbone interact. energy: -0.437 local terms energy: -98.384103 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -276.123874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.123874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.123874 (E_RNA) where: Base-Base interactions energy: -176.729 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.986 local terms energy: -98.408573 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -225.582670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.582670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.582670 (E_RNA) where: Base-Base interactions energy: -136.660 where: short stacking energy: -77.210 Base-Backbone interact. energy: -1.113 local terms energy: -87.809696 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -115.208590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.208590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.208590 (E_RNA) where: Base-Base interactions energy: -49.413 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.083 local terms energy: -65.713132 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -7.263 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -119.076398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076398 (E_RNA) where: Base-Base interactions energy: -62.041 where: short stacking energy: -53.085 Base-Backbone interact. energy: -1.868 local terms energy: -55.167644 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -8.660 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -17.791 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -112.325105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.325105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.325105 (E_RNA) where: Base-Base interactions energy: -42.726 where: short stacking energy: -40.628 Base-Backbone interact. energy: -0.579 local terms energy: -69.020567 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -5.301 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: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -319.774338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.774338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.774338 (E_RNA) where: Base-Base interactions energy: -207.115 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.222 local terms energy: -112.437630 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -306.873883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.873883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.873883 (E_RNA) where: Base-Base interactions energy: -202.410 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.416 local terms energy: -104.047964 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -30.271 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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -309.176364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.176364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.176364 (E_RNA) where: Base-Base interactions energy: -203.334 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.512 local terms energy: -105.330689 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -29.762 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: 223 Temperature: 1.050000 Total energy: -297.629884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.629884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.629884 (E_RNA) where: Base-Base interactions energy: -194.543 where: short stacking energy: -103.587 Base-Backbone interact. energy: -1.222 local terms energy: -101.864897 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -25.451 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -299.842721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.842721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.842721 (E_RNA) where: Base-Base interactions energy: -196.019 where: short stacking energy: -112.350 Base-Backbone interact. energy: -1.686 local terms energy: -102.137076 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -24.182 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -271.783143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.783143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.783143 (E_RNA) where: Base-Base interactions energy: -172.096 where: short stacking energy: -95.031 Base-Backbone interact. energy: -0.937 local terms energy: -98.750499 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -206.938362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.938362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.938362 (E_RNA) where: Base-Base interactions energy: -124.896 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.022 local terms energy: -82.020239 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -121.623004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.623004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.623004 (E_RNA) where: Base-Base interactions energy: -53.698 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.251 local terms energy: -67.673530 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -119.713854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.713854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.713854 (E_RNA) where: Base-Base interactions energy: -60.948 where: short stacking energy: -53.101 Base-Backbone interact. energy: 2.404 local terms energy: -61.170511 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -105.354463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.354463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.354463 (E_RNA) where: Base-Base interactions energy: -42.001 where: short stacking energy: -34.803 Base-Backbone interact. energy: -0.230 local terms energy: -63.123661 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -1.943 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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -310.138327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.138327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.138327 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.106 local terms energy: -108.030313 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -308.364184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.364184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.364184 (E_RNA) where: Base-Base interactions energy: -200.787 where: short stacking energy: -104.494 Base-Backbone interact. energy: 2.175 local terms energy: -109.751757 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -318.478927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.478927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.478927 (E_RNA) where: Base-Base interactions energy: -209.808 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.254 local terms energy: -108.416824 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -33.057 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -287.282066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.282066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.282066 (E_RNA) where: Base-Base interactions energy: -183.131 where: short stacking energy: -108.369 Base-Backbone interact. energy: -0.988 local terms energy: -103.162998 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -293.878310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.878310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.878310 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.150 local terms energy: -96.330525 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -297.392856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.392856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.392856 (E_RNA) where: Base-Base interactions energy: -202.180 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.001 local terms energy: -95.212070 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -27.818 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -221.162046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.162046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.162046 (E_RNA) where: Base-Base interactions energy: -135.326 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.010 local terms energy: -85.826271 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -140.670125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.670125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.670125 (E_RNA) where: Base-Base interactions energy: -53.719 where: short stacking energy: -46.586 Base-Backbone interact. energy: -0.154 local terms energy: -86.796954 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.727 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -148.151380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.151380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.151380 (E_RNA) where: Base-Base interactions energy: -84.090 where: short stacking energy: -54.441 Base-Backbone interact. energy: -0.664 local terms energy: -63.397274 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -115.430633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.430633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.430633 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -44.990 Base-Backbone interact. energy: 1.174 local terms energy: -71.391250 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -12.002 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -312.025057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.025057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.025057 (E_RNA) where: Base-Base interactions energy: -199.071 where: short stacking energy: -107.455 Base-Backbone interact. energy: -1.382 local terms energy: -111.571939 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -30.187 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -318.394857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.394857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.394857 (E_RNA) where: Base-Base interactions energy: -202.652 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.911 local terms energy: -114.831155 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -329.042525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.042525 (E_RNA) where: Base-Base interactions energy: -216.876 where: short stacking energy: -106.226 Base-Backbone interact. energy: -1.303 local terms energy: -110.864158 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -301.599023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.599023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.599023 (E_RNA) where: Base-Base interactions energy: -194.556 where: short stacking energy: -103.261 Base-Backbone interact. energy: 0.267 local terms energy: -107.310417 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -287.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.929867 (E_RNA) where: Base-Base interactions energy: -188.199 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.857 local terms energy: -98.874355 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -28.768 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -279.595483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.595483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.595483 (E_RNA) where: Base-Base interactions energy: -176.998 where: short stacking energy: -107.073 Base-Backbone interact. energy: -1.248 local terms energy: -101.350255 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -25.806 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: 225 Temperature: 1.200000 Total energy: -214.751753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.751753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.751753 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.416 local terms energy: -80.264506 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -147.959321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.959321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.959321 (E_RNA) where: Base-Base interactions energy: -76.172 where: short stacking energy: -53.895 Base-Backbone interact. energy: 0.529 local terms energy: -72.316218 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -122.369143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.369143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.369143 (E_RNA) where: Base-Base interactions energy: -52.396 where: short stacking energy: -51.688 Base-Backbone interact. energy: -0.125 local terms energy: -69.848407 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -7.867 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -121.182355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.182355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.182355 (E_RNA) where: Base-Base interactions energy: -55.163 where: short stacking energy: -52.880 Base-Backbone interact. energy: 0.690 local terms energy: -66.709332 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -3.636 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: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -318.181369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.181369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.181369 (E_RNA) where: Base-Base interactions energy: -205.575 where: short stacking energy: -119.724 Base-Backbone interact. energy: -2.415 local terms energy: -110.191717 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -316.273200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.273200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.273200 (E_RNA) where: Base-Base interactions energy: -203.454 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.022 local terms energy: -112.797541 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -34.518 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -308.462698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.462698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.462698 (E_RNA) where: Base-Base interactions energy: -199.894 where: short stacking energy: -105.635 Base-Backbone interact. energy: -0.702 local terms energy: -107.866733 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -31.841 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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -310.221681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.221681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.221681 (E_RNA) where: Base-Base interactions energy: -210.417 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.762 local terms energy: -99.042248 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -289.958446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.958446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.958446 (E_RNA) where: Base-Base interactions energy: -183.462 where: short stacking energy: -97.650 Base-Backbone interact. energy: -1.018 local terms energy: -105.478367 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -289.528512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.528512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.528512 (E_RNA) where: Base-Base interactions energy: -196.296 where: short stacking energy: -106.358 Base-Backbone interact. energy: -1.514 local terms energy: -91.718793 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -24.335 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -198.258656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.258656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.258656 (E_RNA) where: Base-Base interactions energy: -128.058 where: short stacking energy: -69.325 Base-Backbone interact. energy: -0.333 local terms energy: -69.867087 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -9.988 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -148.372739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.372739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.372739 (E_RNA) where: Base-Base interactions energy: -62.751 where: short stacking energy: -42.046 Base-Backbone interact. energy: -0.214 local terms energy: -85.408263 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.621 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -130.638514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.638514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.638514 (E_RNA) where: Base-Base interactions energy: -55.360 where: short stacking energy: -41.095 Base-Backbone interact. energy: -1.056 local terms energy: -74.222784 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -102.961142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.961142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.961142 (E_RNA) where: Base-Base interactions energy: -34.440 where: short stacking energy: -34.440 Base-Backbone interact. energy: 1.102 local terms energy: -69.623353 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -312.422880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.422880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.422880 (E_RNA) where: Base-Base interactions energy: -198.939 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.148 local terms energy: -113.336307 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -319.640894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.640894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.640894 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -110.686 Base-Backbone interact. energy: -1.059 local terms energy: -108.790173 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -310.737058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.737058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.737058 (E_RNA) where: Base-Base interactions energy: -193.734 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.024 local terms energy: -116.979550 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -305.967324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.967324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.967324 (E_RNA) where: Base-Base interactions energy: -206.275 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.653 local terms energy: -99.039367 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -28.074 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -287.935410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.935410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.935410 (E_RNA) where: Base-Base interactions energy: -189.750 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.318 local terms energy: -97.867487 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -271.099325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.099325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.099325 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -102.639 Base-Backbone interact. energy: -0.314 local terms energy: -89.071687 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -200.716990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.716990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.716990 (E_RNA) where: Base-Base interactions energy: -119.237 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.553 local terms energy: -80.927774 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -127.236238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.236238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.236238 (E_RNA) where: Base-Base interactions energy: -54.324 where: short stacking energy: -52.978 Base-Backbone interact. energy: 0.674 local terms energy: -73.587013 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -5.437 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -112.625223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.625223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.625223 (E_RNA) where: Base-Base interactions energy: -45.211 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.333 local terms energy: -67.081519 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -104.059683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.059683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.059683 (E_RNA) where: Base-Base interactions energy: -33.564 where: short stacking energy: -33.160 Base-Backbone interact. energy: 0.507 local terms energy: -71.002143 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -315.034375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.034375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.034375 (E_RNA) where: Base-Base interactions energy: -202.708 where: short stacking energy: -109.137 Base-Backbone interact. energy: -0.934 local terms energy: -111.392956 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -328.986591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.986591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.986591 (E_RNA) where: Base-Base interactions energy: -210.499 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.430 local terms energy: -118.057675 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -324.826095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.826095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.826095 (E_RNA) where: Base-Base interactions energy: -220.940 where: short stacking energy: -106.090 Base-Backbone interact. energy: -1.492 local terms energy: -102.394041 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -312.086944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.086944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.086944 (E_RNA) where: Base-Base interactions energy: -199.075 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.653 local terms energy: -112.359594 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -291.115024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.115024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.115024 (E_RNA) where: Base-Base interactions energy: -192.786 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.025 local terms energy: -98.304266 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -259.567422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.567422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.567422 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.017 local terms energy: -88.633073 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -207.334660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.334660 (E_RNA) where: Base-Base interactions energy: -121.528 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.127 local terms energy: -85.679823 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -131.816346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.816346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.816346 (E_RNA) where: Base-Base interactions energy: -56.524 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.121 local terms energy: -75.171842 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -12.354 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -117.304320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.304320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.304320 (E_RNA) where: Base-Base interactions energy: -58.374 where: short stacking energy: -55.380 Base-Backbone interact. energy: -0.285 local terms energy: -58.645471 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -114.017010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.017010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.017010 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -41.740 Base-Backbone interact. energy: -0.240 local terms energy: -72.036944 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -306.291122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.291122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.291122 (E_RNA) where: Base-Base interactions energy: -203.848 where: short stacking energy: -110.246 Base-Backbone interact. energy: 0.548 local terms energy: -102.990672 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -319.663405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.663405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.663405 (E_RNA) where: Base-Base interactions energy: -213.298 where: short stacking energy: -112.095 Base-Backbone interact. energy: -1.896 local terms energy: -104.469065 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -314.382989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.382989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.382989 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.756 local terms energy: -114.541517 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -312.356659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.356659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.356659 (E_RNA) where: Base-Base interactions energy: -196.910 where: short stacking energy: -111.061 Base-Backbone interact. energy: -0.412 local terms energy: -115.035032 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -293.498990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.498990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.498990 (E_RNA) where: Base-Base interactions energy: -197.640 where: short stacking energy: -106.063 Base-Backbone interact. energy: -0.494 local terms energy: -95.364999 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -272.135077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.135077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.135077 (E_RNA) where: Base-Base interactions energy: -179.983 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.718 local terms energy: -91.434064 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -207.327909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.327909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.327909 (E_RNA) where: Base-Base interactions energy: -124.692 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.291 local terms energy: -82.344738 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.566 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -132.009497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.009497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.009497 (E_RNA) where: Base-Base interactions energy: -57.960 where: short stacking energy: -47.198 Base-Backbone interact. energy: 0.115 local terms energy: -74.164118 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -16.465 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: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -111.913338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.913338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.913338 (E_RNA) where: Base-Base interactions energy: -37.879 where: short stacking energy: -37.660 Base-Backbone interact. energy: -0.478 local terms energy: -73.556033 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -4.902 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: 229 Temperature: 1.350000 Total energy: -117.839180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.839180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.839180 (E_RNA) where: Base-Base interactions energy: -54.146 where: short stacking energy: -45.049 Base-Backbone interact. energy: -0.246 local terms energy: -63.446474 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -329.375595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.375595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.375595 (E_RNA) where: Base-Base interactions energy: -212.433 where: short stacking energy: -109.199 Base-Backbone interact. energy: -1.854 local terms energy: -115.088210 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -32.330 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -310.452916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.452916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.452916 (E_RNA) where: Base-Base interactions energy: -201.944 where: short stacking energy: -115.393 Base-Backbone interact. energy: 0.443 local terms energy: -108.952153 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -292.247589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.247589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.247589 (E_RNA) where: Base-Base interactions energy: -187.107 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.050 local terms energy: -105.090540 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -304.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.607141 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.599 local terms energy: -104.906937 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -30.957 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -287.965283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.965283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.965283 (E_RNA) where: Base-Base interactions energy: -187.626 where: short stacking energy: -108.028 Base-Backbone interact. energy: -0.034 local terms energy: -100.305613 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -260.245196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.245196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.245196 (E_RNA) where: Base-Base interactions energy: -165.682 where: short stacking energy: -88.040 Base-Backbone interact. energy: -0.421 local terms energy: -94.142484 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -26.562 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -201.721329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.721329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.721329 (E_RNA) where: Base-Base interactions energy: -123.836 where: short stacking energy: -78.340 Base-Backbone interact. energy: 1.660 local terms energy: -79.545726 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -123.159992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.159992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.159992 (E_RNA) where: Base-Base interactions energy: -46.234 where: short stacking energy: -44.641 Base-Backbone interact. energy: -1.130 local terms energy: -75.795380 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -140.001188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.001188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.001188 (E_RNA) where: Base-Base interactions energy: -63.701 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.073 local terms energy: -76.227230 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.049 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -114.753952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.753952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.753952 (E_RNA) where: Base-Base interactions energy: -47.093 where: short stacking energy: -46.029 Base-Backbone interact. energy: -0.207 local terms energy: -67.453750 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -328.144015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.144015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.144015 (E_RNA) where: Base-Base interactions energy: -214.889 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.626 local terms energy: -112.629119 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -310.581434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.581434 (E_RNA) where: Base-Base interactions energy: -200.921 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.193 local terms energy: -109.467812 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -28.945 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -297.229068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.229068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.229068 (E_RNA) where: Base-Base interactions energy: -200.315 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.863 local terms energy: -96.051181 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -302.251847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.251847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.251847 (E_RNA) where: Base-Base interactions energy: -198.580 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.033 local terms energy: -103.639708 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -290.340995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.340995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.340995 (E_RNA) where: Base-Base interactions energy: -196.407 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.083 local terms energy: -93.850645 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -272.892073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.892073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.892073 (E_RNA) where: Base-Base interactions energy: -170.274 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.007 local terms energy: -102.611165 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -211.225251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.225251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.225251 (E_RNA) where: Base-Base interactions energy: -124.206 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.003 local terms energy: -87.016501 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -17.370 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -119.337372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.337372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.337372 (E_RNA) where: Base-Base interactions energy: -54.690 where: short stacking energy: -54.190 Base-Backbone interact. energy: 2.145 local terms energy: -66.792365 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -129.821040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.821040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.821040 (E_RNA) where: Base-Base interactions energy: -55.960 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.130 local terms energy: -73.730425 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -114.302972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.302972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.302972 (E_RNA) where: Base-Base interactions energy: -52.472 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.192 local terms energy: -61.638324 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -324.718188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.718188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.718188 (E_RNA) where: Base-Base interactions energy: -209.795 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.846 local terms energy: -114.077604 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -310.920199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.920199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.920199 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -115.464 Base-Backbone interact. energy: 0.851 local terms energy: -101.997046 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -302.910856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.910856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.910856 (E_RNA) where: Base-Base interactions energy: -199.214 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.877 local terms energy: -102.819848 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -301.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.431844 (E_RNA) where: Base-Base interactions energy: -198.777 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.042 local terms energy: -102.612374 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -284.658291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.658291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.658291 (E_RNA) where: Base-Base interactions energy: -181.934 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.747 local terms energy: -101.977388 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -27.236 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -278.697460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.697460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.697460 (E_RNA) where: Base-Base interactions energy: -180.339 where: short stacking energy: -94.542 Base-Backbone interact. energy: -0.536 local terms energy: -97.821939 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -203.711702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.711702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.711702 (E_RNA) where: Base-Base interactions energy: -124.752 where: short stacking energy: -74.481 Base-Backbone interact. energy: -1.052 local terms energy: -77.907763 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -126.699374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.699374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.699374 (E_RNA) where: Base-Base interactions energy: -61.565 where: short stacking energy: -61.565 Base-Backbone interact. energy: 0.758 local terms energy: -65.892194 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -2.166 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -136.520302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.520302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.520302 (E_RNA) where: Base-Base interactions energy: -66.098 where: short stacking energy: -66.098 Base-Backbone interact. energy: -0.736 local terms energy: -69.686592 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -12.068 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -105.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.890838 (E_RNA) where: Base-Base interactions energy: -27.172 where: short stacking energy: -23.628 Base-Backbone interact. energy: -0.216 local terms energy: -78.502354 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -321.070658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.070658 (E_RNA) where: Base-Base interactions energy: -208.268 where: short stacking energy: -118.856 Base-Backbone interact. energy: -1.172 local terms energy: -111.630761 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -316.548363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.548363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.548363 (E_RNA) where: Base-Base interactions energy: -204.457 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.329 local terms energy: -111.762932 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -291.407972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.407972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.407972 (E_RNA) where: Base-Base interactions energy: -197.885 where: short stacking energy: -102.798 Base-Backbone interact. energy: -1.243 local terms energy: -92.279487 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -27.497 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -294.867061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.867061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.867061 (E_RNA) where: Base-Base interactions energy: -191.822 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.941 local terms energy: -102.103798 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -278.369390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.369390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.369390 (E_RNA) where: Base-Base interactions energy: -178.833 where: short stacking energy: -89.127 Base-Backbone interact. energy: -0.327 local terms energy: -99.209234 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -272.747669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.747669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.747669 (E_RNA) where: Base-Base interactions energy: -175.727 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.489 local terms energy: -96.531699 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -257.640692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.640692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.640692 (E_RNA) where: Base-Base interactions energy: -171.687 where: short stacking energy: -91.471 Base-Backbone interact. energy: -1.078 local terms energy: -84.875830 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -118.800677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.800677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.800677 (E_RNA) where: Base-Base interactions energy: -51.168 where: short stacking energy: -50.680 Base-Backbone interact. energy: 0.443 local terms energy: -68.076068 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -9.123 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -112.070451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.070451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.070451 (E_RNA) where: Base-Base interactions energy: -55.200 where: short stacking energy: -47.519 Base-Backbone interact. energy: 0.619 local terms energy: -57.489995 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -2.338 tors. eta vs tors. theta energy: -2.836 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -111.369727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.369727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.369727 (E_RNA) where: Base-Base interactions energy: -38.641 where: short stacking energy: -38.641 Base-Backbone interact. energy: 0.469 local terms energy: -73.197702 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -320.640580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.640580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.640580 (E_RNA) where: Base-Base interactions energy: -215.396 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.018 local terms energy: -105.227129 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -317.709282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.709282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.709282 (E_RNA) where: Base-Base interactions energy: -204.618 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.686 local terms energy: -112.404983 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -300.885855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.885855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.885855 (E_RNA) where: Base-Base interactions energy: -198.302 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.008 local terms energy: -102.576335 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -296.453306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.453306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.453306 (E_RNA) where: Base-Base interactions energy: -185.671 where: short stacking energy: -103.579 Base-Backbone interact. energy: -1.611 local terms energy: -109.171395 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -284.398927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.398927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.398927 (E_RNA) where: Base-Base interactions energy: -184.752 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.585 local terms energy: -99.061320 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -273.203464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.203464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.203464 (E_RNA) where: Base-Base interactions energy: -177.211 where: short stacking energy: -89.854 Base-Backbone interact. energy: 2.588 local terms energy: -98.580000 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -272.178431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.178431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.178431 (E_RNA) where: Base-Base interactions energy: -178.187 where: short stacking energy: -100.679 Base-Backbone interact. energy: -0.969 local terms energy: -93.021720 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -125.259429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.259429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.259429 (E_RNA) where: Base-Base interactions energy: -53.771 where: short stacking energy: -53.339 Base-Backbone interact. energy: -0.141 local terms energy: -71.347798 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -12.961 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -126.064810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.064810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.064810 (E_RNA) where: Base-Base interactions energy: -54.875 where: short stacking energy: -54.090 Base-Backbone interact. energy: -0.548 local terms energy: -70.641968 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -109.372062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.372062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.372062 (E_RNA) where: Base-Base interactions energy: -44.556 where: short stacking energy: -44.556 Base-Backbone interact. energy: 0.470 local terms energy: -65.286863 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -317.626832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.626832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.626832 (E_RNA) where: Base-Base interactions energy: -201.625 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.480 local terms energy: -115.521652 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -30.751 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -308.129082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.129082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129082 (E_RNA) where: Base-Base interactions energy: -210.561 where: short stacking energy: -103.287 Base-Backbone interact. energy: -0.377 local terms energy: -97.191524 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -310.339353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.339353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.339353 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.000 local terms energy: -104.944150 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -29.332 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -298.624387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.624387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.624387 (E_RNA) where: Base-Base interactions energy: -208.045 where: short stacking energy: -99.222 Base-Backbone interact. energy: 1.040 local terms energy: -91.619952 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -26.351 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -302.572958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.572958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.572958 (E_RNA) where: Base-Base interactions energy: -196.488 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.233 local terms energy: -105.852562 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -26.115 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -273.706128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.706128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.706128 (E_RNA) where: Base-Base interactions energy: -176.802 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.167 local terms energy: -96.737026 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -272.071500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.071500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.071500 (E_RNA) where: Base-Base interactions energy: -177.949 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.253 local terms energy: -93.869338 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -24.953 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: 235 Temperature: 1.250000 Total energy: -124.547704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.547704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.547704 (E_RNA) where: Base-Base interactions energy: -50.047 where: short stacking energy: -50.047 Base-Backbone interact. energy: 0.723 local terms energy: -75.223210 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -15.985 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: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -116.475489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.475489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.475489 (E_RNA) where: Base-Base interactions energy: -52.458 where: short stacking energy: -52.458 Base-Backbone interact. energy: -0.019 local terms energy: -63.998379 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -102.003801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.003801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.003801 (E_RNA) where: Base-Base interactions energy: -51.332 where: short stacking energy: -46.246 Base-Backbone interact. energy: -0.431 local terms energy: -50.241306 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -324.244077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.244077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.244077 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.349 local terms energy: -115.087759 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -327.197209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.197209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.197209 (E_RNA) where: Base-Base interactions energy: -217.585 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.150 local terms energy: -109.462741 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -30.788 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -301.851524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.851524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.851524 (E_RNA) where: Base-Base interactions energy: -194.766 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.429 local terms energy: -106.655822 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -30.022 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -310.513237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.513237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.513237 (E_RNA) where: Base-Base interactions energy: -198.102 where: short stacking energy: -119.280 Base-Backbone interact. energy: -1.282 local terms energy: -111.129011 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -271.573293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.573293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.573293 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -94.425 Base-Backbone interact. energy: -0.288 local terms energy: -90.047433 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -269.961319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.961319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.961319 (E_RNA) where: Base-Base interactions energy: -181.800 where: short stacking energy: -99.712 Base-Backbone interact. energy: -1.121 local terms energy: -87.040260 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -22.896 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -251.371232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.371232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.371232 (E_RNA) where: Base-Base interactions energy: -165.556 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.166 local terms energy: -85.649018 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -177.126488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.126488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.126488 (E_RNA) where: Base-Base interactions energy: -99.847 where: short stacking energy: -64.521 Base-Backbone interact. energy: -1.807 local terms energy: -75.471655 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -13.884 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -126.475116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.475116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.475116 (E_RNA) where: Base-Base interactions energy: -49.170 where: short stacking energy: -49.170 Base-Backbone interact. energy: -0.041 local terms energy: -77.264231 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -12.960 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -105.894810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.894810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.894810 (E_RNA) where: Base-Base interactions energy: -40.000 where: short stacking energy: -39.513 Base-Backbone interact. energy: -0.205 local terms energy: -65.688960 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -4.835 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -320.273179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.273179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273179 (E_RNA) where: Base-Base interactions energy: -201.650 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.408 local terms energy: -118.215278 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -31.264 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -324.668727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.668727 (E_RNA) where: Base-Base interactions energy: -206.328 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.588 local terms energy: -117.752575 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -306.168452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.168452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.168452 (E_RNA) where: Base-Base interactions energy: -192.303 where: short stacking energy: -109.441 Base-Backbone interact. energy: -2.009 local terms energy: -111.856304 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -305.954715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.954715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.954715 (E_RNA) where: Base-Base interactions energy: -200.351 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.149 local terms energy: -105.454163 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -295.859856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.859856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.859856 (E_RNA) where: Base-Base interactions energy: -192.140 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.155 local terms energy: -103.564623 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -284.978094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.978094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.978094 (E_RNA) where: Base-Base interactions energy: -188.175 where: short stacking energy: -101.154 Base-Backbone interact. energy: -2.531 local terms energy: -94.271821 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -269.357454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.357454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.357454 (E_RNA) where: Base-Base interactions energy: -175.471 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.000 local terms energy: -93.886144 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -218.861811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.861811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.861811 (E_RNA) where: Base-Base interactions energy: -134.171 where: short stacking energy: -82.115 Base-Backbone interact. energy: -0.198 local terms energy: -84.492799 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -108.943376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.943376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.943376 (E_RNA) where: Base-Base interactions energy: -42.870 where: short stacking energy: -43.170 Base-Backbone interact. energy: 1.914 local terms energy: -67.987074 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -104.512541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.512541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.512541 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -42.198 Base-Backbone interact. energy: -0.037 local terms energy: -61.640806 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -10.901 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -326.643171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.643171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.643171 (E_RNA) where: Base-Base interactions energy: -216.950 where: short stacking energy: -128.425 Base-Backbone interact. energy: -1.101 local terms energy: -108.592894 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -312.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.711919 (E_RNA) where: Base-Base interactions energy: -208.737 where: short stacking energy: -111.645 Base-Backbone interact. energy: -0.331 local terms energy: -103.643610 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -303.026885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.026885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.026885 (E_RNA) where: Base-Base interactions energy: -195.024 where: short stacking energy: -105.476 Base-Backbone interact. energy: -0.103 local terms energy: -107.900088 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -298.371390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.371390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.371390 (E_RNA) where: Base-Base interactions energy: -194.617 where: short stacking energy: -97.905 Base-Backbone interact. energy: -0.590 local terms energy: -103.164637 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -288.232650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.232650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.232650 (E_RNA) where: Base-Base interactions energy: -191.881 where: short stacking energy: -113.147 Base-Backbone interact. energy: -0.783 local terms energy: -95.568592 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -273.837185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.837185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.837185 (E_RNA) where: Base-Base interactions energy: -173.102 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.939 local terms energy: -99.796367 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -277.710721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.710721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.710721 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.433 local terms energy: -94.972885 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -171.476301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.476301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.476301 (E_RNA) where: Base-Base interactions energy: -101.275 where: short stacking energy: -64.495 Base-Backbone interact. energy: -1.415 local terms energy: -68.786115 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -114.132666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.132666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.132666 (E_RNA) where: Base-Base interactions energy: -48.998 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.534 local terms energy: -64.601148 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -109.770891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.770891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.770891 (E_RNA) where: Base-Base interactions energy: -39.982 where: short stacking energy: -39.667 Base-Backbone interact. energy: -0.729 local terms energy: -69.060404 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: 2.740 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -330.647420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.647420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.647420 (E_RNA) where: Base-Base interactions energy: -210.545 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.953 local terms energy: -119.149390 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -313.672423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.672423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.672423 (E_RNA) where: Base-Base interactions energy: -204.926 where: short stacking energy: -97.447 Base-Backbone interact. energy: -0.555 local terms energy: -108.190968 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -308.076599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.076599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.076599 (E_RNA) where: Base-Base interactions energy: -203.018 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.870 local terms energy: -104.188434 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -26.594 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: 239 Temperature: 1.050000 Total energy: -301.026758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.026758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.026758 (E_RNA) where: Base-Base interactions energy: -202.914 where: short stacking energy: -115.311 Base-Backbone interact. energy: -0.578 local terms energy: -97.534955 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -292.497604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.497604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.497604 (E_RNA) where: Base-Base interactions energy: -187.328 where: short stacking energy: -106.685 Base-Backbone interact. energy: -0.211 local terms energy: -104.957989 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -286.080956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.080956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.080956 (E_RNA) where: Base-Base interactions energy: -187.238 where: short stacking energy: -100.342 Base-Backbone interact. energy: -1.169 local terms energy: -97.674923 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -272.723979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.723979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.723979 (E_RNA) where: Base-Base interactions energy: -181.692 where: short stacking energy: -94.974 Base-Backbone interact. energy: -0.104 local terms energy: -90.927736 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -23.560 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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -208.211564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.211564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.211564 (E_RNA) where: Base-Base interactions energy: -120.270 where: short stacking energy: -68.944 Base-Backbone interact. energy: 1.619 local terms energy: -89.561472 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -120.411238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.411238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.411238 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -51.100 Base-Backbone interact. energy: -0.131 local terms energy: -68.644549 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -100.496285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.496285 (E_RNA) where: Base-Base interactions energy: -43.004 where: short stacking energy: -33.045 Base-Backbone interact. energy: 0.583 local terms energy: -58.074758 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -324.840338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.840338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.840338 (E_RNA) where: Base-Base interactions energy: -215.590 where: short stacking energy: -127.345 Base-Backbone interact. energy: -0.740 local terms energy: -108.510054 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -319.438816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.438816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.438816 (E_RNA) where: Base-Base interactions energy: -211.522 where: short stacking energy: -115.602 Base-Backbone interact. energy: -2.380 local terms energy: -105.536717 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -315.457865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.457865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.457865 (E_RNA) where: Base-Base interactions energy: -211.590 where: short stacking energy: -115.137 Base-Backbone interact. energy: -0.826 local terms energy: -103.042768 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -288.482284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.482284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.482284 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -106.058 Base-Backbone interact. energy: -1.516 local terms energy: -95.834109 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -285.136620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.136620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.136620 (E_RNA) where: Base-Base interactions energy: -189.739 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.498 local terms energy: -94.899361 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -274.151272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.151272 (E_RNA) where: Base-Base interactions energy: -180.106 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.642 local terms energy: -93.402595 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -22.230 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -270.764982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.764982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.764982 (E_RNA) where: Base-Base interactions energy: -169.382 where: short stacking energy: -96.030 Base-Backbone interact. energy: -0.028 local terms energy: -101.355576 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -170.081768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.081768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.081768 (E_RNA) where: Base-Base interactions energy: -114.421 where: short stacking energy: -64.770 Base-Backbone interact. energy: -1.097 local terms energy: -54.564246 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -2.281 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -133.712154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.712154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.712154 (E_RNA) where: Base-Base interactions energy: -62.463 where: short stacking energy: -60.360 Base-Backbone interact. energy: 5.907 local terms energy: -77.156352 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -108.531613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.531613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.531613 (E_RNA) where: Base-Base interactions energy: -44.830 where: short stacking energy: -42.838 Base-Backbone interact. energy: -0.323 local terms energy: -63.378647 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -319.950326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.950326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.950326 (E_RNA) where: Base-Base interactions energy: -205.274 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.824 local terms energy: -113.852124 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -29.977 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -313.478559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478559 (E_RNA) where: Base-Base interactions energy: -198.388 where: short stacking energy: -115.961 Base-Backbone interact. energy: -0.001 local terms energy: -115.089918 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -308.756781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.756781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.756781 (E_RNA) where: Base-Base interactions energy: -206.422 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.646 local terms energy: -101.688904 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -301.285158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.285158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.285158 (E_RNA) where: Base-Base interactions energy: -195.576 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.981 local terms energy: -104.727908 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -283.428349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.428349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.428349 (E_RNA) where: Base-Base interactions energy: -184.696 where: short stacking energy: -97.638 Base-Backbone interact. energy: -0.976 local terms energy: -97.756541 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -293.712941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.712941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.712941 (E_RNA) where: Base-Base interactions energy: -199.274 where: short stacking energy: -106.403 Base-Backbone interact. energy: -1.191 local terms energy: -93.247323 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -273.427752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.427752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.427752 (E_RNA) where: Base-Base interactions energy: -183.646 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.256 local terms energy: -89.525219 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -118.885497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.885497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.885497 (E_RNA) where: Base-Base interactions energy: -52.528 where: short stacking energy: -47.918 Base-Backbone interact. energy: 1.079 local terms energy: -67.436855 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -121.003900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.003900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.003900 (E_RNA) where: Base-Base interactions energy: -46.947 where: short stacking energy: -41.655 Base-Backbone interact. energy: -0.546 local terms energy: -73.511066 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -116.397882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.397882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.397882 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -50.097 Base-Backbone interact. energy: -0.070 local terms energy: -66.231162 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -322.622798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.622798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.622798 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -115.224 Base-Backbone interact. energy: -0.890 local terms energy: -116.448142 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -315.392643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.392643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.392643 (E_RNA) where: Base-Base interactions energy: -201.735 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.822 local terms energy: -112.835726 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -30.851 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -309.126907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.126907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.126907 (E_RNA) where: Base-Base interactions energy: -196.302 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.839 local terms energy: -111.985924 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.308 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -292.694120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.694120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.694120 (E_RNA) where: Base-Base interactions energy: -192.309 where: short stacking energy: -105.042 Base-Backbone interact. energy: -0.057 local terms energy: -100.327998 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -288.113422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.113422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.113422 (E_RNA) where: Base-Base interactions energy: -190.886 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.224 local terms energy: -97.004194 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -32.569 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -284.534277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.534277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.534277 (E_RNA) where: Base-Base interactions energy: -192.180 where: short stacking energy: -106.703 Base-Backbone interact. energy: -1.945 local terms energy: -90.409546 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -285.735711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.735711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.735711 (E_RNA) where: Base-Base interactions energy: -178.115 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.003 local terms energy: -107.617895 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -126.388309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.388309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.388309 (E_RNA) where: Base-Base interactions energy: -58.984 where: short stacking energy: -53.695 Base-Backbone interact. energy: 0.762 local terms energy: -68.165790 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -9.186 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -104.344212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.344212 (E_RNA) where: Base-Base interactions energy: -44.033 where: short stacking energy: -34.099 Base-Backbone interact. energy: 0.467 local terms energy: -60.777712 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -121.229308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.229308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.229308 (E_RNA) where: Base-Base interactions energy: -47.286 where: short stacking energy: -40.860 Base-Backbone interact. energy: -1.050 local terms energy: -72.893439 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -5.479 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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -312.707836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.707836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.707836 (E_RNA) where: Base-Base interactions energy: -197.619 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.192 local terms energy: -114.897632 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -311.641420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.641420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.641420 (E_RNA) where: Base-Base interactions energy: -196.282 where: short stacking energy: -109.322 Base-Backbone interact. energy: -1.089 local terms energy: -114.270558 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -32.614 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: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -298.881122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.881122 (E_RNA) where: Base-Base interactions energy: -194.023 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.032 local terms energy: -104.826326 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -297.420852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.420852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.420852 (E_RNA) where: Base-Base interactions energy: -186.328 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.790 local terms energy: -110.302068 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -290.120965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.120965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.120965 (E_RNA) where: Base-Base interactions energy: -182.328 where: short stacking energy: -104.137 Base-Backbone interact. energy: -1.712 local terms energy: -106.081242 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -298.010673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.010673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010673 (E_RNA) where: Base-Base interactions energy: -199.557 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.946 local terms energy: -97.507796 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -279.066603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.066603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.066603 (E_RNA) where: Base-Base interactions energy: -192.914 where: short stacking energy: -100.838 Base-Backbone interact. energy: -0.609 local terms energy: -85.543555 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -22.137 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -133.343703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.343703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.343703 (E_RNA) where: Base-Base interactions energy: -62.501 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.948 local terms energy: -69.894684 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.013 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -126.096816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.096816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.096816 (E_RNA) where: Base-Base interactions energy: -50.992 where: short stacking energy: -50.186 Base-Backbone interact. energy: -0.356 local terms energy: -74.749079 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.992 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -107.050185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.050185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.050185 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -40.765 Base-Backbone interact. energy: 2.663 local terms energy: -68.954910 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -5.835 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: 244 Temperature: 0.900000 Total energy: -310.105588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.105588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.105588 (E_RNA) where: Base-Base interactions energy: -207.128 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.075 local terms energy: -102.902111 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -28.552 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -321.180352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.180352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.180352 (E_RNA) where: Base-Base interactions energy: -204.680 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.288 local terms energy: -116.211662 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -301.790497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.790497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.790497 (E_RNA) where: Base-Base interactions energy: -190.034 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.415 local terms energy: -111.341779 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -297.611887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.611887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.611887 (E_RNA) where: Base-Base interactions energy: -192.757 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.357 local terms energy: -104.498480 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -290.175247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.175247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.175247 (E_RNA) where: Base-Base interactions energy: -185.688 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.756 local terms energy: -103.730961 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -272.597052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.597052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.597052 (E_RNA) where: Base-Base interactions energy: -172.940 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.757 local terms energy: -98.899679 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -273.478630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.478630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478630 (E_RNA) where: Base-Base interactions energy: -169.024 where: short stacking energy: -90.552 Base-Backbone interact. energy: -1.182 local terms energy: -103.273031 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -132.275969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.275969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.275969 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.286 local terms energy: -73.701696 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.560 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -113.049576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.049576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.049576 (E_RNA) where: Base-Base interactions energy: -44.192 where: short stacking energy: -36.643 Base-Backbone interact. energy: -0.259 local terms energy: -68.598865 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -129.228081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.228081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.228081 (E_RNA) where: Base-Base interactions energy: -65.158 where: short stacking energy: -50.093 Base-Backbone interact. energy: -0.407 local terms energy: -63.662997 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -320.312283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.312283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.312283 (E_RNA) where: Base-Base interactions energy: -212.073 where: short stacking energy: -117.689 Base-Backbone interact. energy: -1.230 local terms energy: -107.008880 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -301.184514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.184514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.184514 (E_RNA) where: Base-Base interactions energy: -195.279 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.592 local terms energy: -105.312832 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -303.894671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.894671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.894671 (E_RNA) where: Base-Base interactions energy: -210.358 where: short stacking energy: -114.205 Base-Backbone interact. energy: -1.509 local terms energy: -92.026874 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -301.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.694669 (E_RNA) where: Base-Base interactions energy: -192.484 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.057 local terms energy: -109.153598 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -27.489 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -288.294542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.294542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.294542 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.555 local terms energy: -103.295661 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -287.716870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.716870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.716870 (E_RNA) where: Base-Base interactions energy: -189.287 where: short stacking energy: -105.823 Base-Backbone interact. energy: -0.249 local terms energy: -98.181207 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -267.288389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.288389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.288389 (E_RNA) where: Base-Base interactions energy: -169.038 where: short stacking energy: -96.672 Base-Backbone interact. energy: 0.252 local terms energy: -98.502165 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -114.944281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.944281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.944281 (E_RNA) where: Base-Base interactions energy: -43.115 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.417 local terms energy: -71.412557 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -108.284189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.284189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.284189 (E_RNA) where: Base-Base interactions energy: -47.125 where: short stacking energy: -44.940 Base-Backbone interact. energy: -0.396 local terms energy: -60.763401 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -104.545419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.545419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.545419 (E_RNA) where: Base-Base interactions energy: -47.331 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.401 local terms energy: -56.812979 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -4.086 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: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -323.444841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.444841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444841 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.291 local terms energy: -115.396127 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -30.043 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -311.521652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.521652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.521652 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -108.720 Base-Backbone interact. energy: -1.799 local terms energy: -112.218662 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -31.448 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -299.334568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.334568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.334568 (E_RNA) where: Base-Base interactions energy: -192.458 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.055 local terms energy: -106.821316 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -26.841 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: 246 Temperature: 1.050000 Total energy: -309.727138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.727138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.727138 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.000 local terms energy: -105.473062 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -281.681271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.681271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.681271 (E_RNA) where: Base-Base interactions energy: -185.154 where: short stacking energy: -101.474 Base-Backbone interact. energy: 0.346 local terms energy: -96.873517 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -275.536699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.536699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.536699 (E_RNA) where: Base-Base interactions energy: -177.968 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.375 local terms energy: -97.193511 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -26.078 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -245.276880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.276880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.276880 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.635 local terms energy: -95.800971 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -143.190547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.190547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.190547 (E_RNA) where: Base-Base interactions energy: -64.772 where: short stacking energy: -49.845 Base-Backbone interact. energy: -0.870 local terms energy: -77.548254 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -7.342 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -123.383042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.383042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.383042 (E_RNA) where: Base-Base interactions energy: -57.466 where: short stacking energy: -54.743 Base-Backbone interact. energy: -0.050 local terms energy: -65.867013 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -114.327324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.327324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.327324 (E_RNA) where: Base-Base interactions energy: -52.072 where: short stacking energy: -49.515 Base-Backbone interact. energy: 3.511 local terms energy: -65.767152 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -326.579937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.579937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.579937 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -119.929 Base-Backbone interact. energy: -0.228 local terms energy: -119.500388 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -312.087625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.087625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.087625 (E_RNA) where: Base-Base interactions energy: -205.315 where: short stacking energy: -105.224 Base-Backbone interact. energy: -1.310 local terms energy: -105.462036 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -308.447431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.447431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.447431 (E_RNA) where: Base-Base interactions energy: -199.251 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.902 local terms energy: -108.294188 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -285.639624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.639624 (E_RNA) where: Base-Base interactions energy: -183.518 where: short stacking energy: -102.069 Base-Backbone interact. energy: -1.295 local terms energy: -100.826796 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -290.408771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.408771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.408771 (E_RNA) where: Base-Base interactions energy: -194.011 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.005 local terms energy: -96.392499 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -264.350508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.350508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350508 (E_RNA) where: Base-Base interactions energy: -167.365 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.113 local terms energy: -96.872872 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -280.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.601847 (E_RNA) where: Base-Base interactions energy: -179.225 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.029 local terms energy: -101.347711 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -125.708093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.708093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.708093 (E_RNA) where: Base-Base interactions energy: -53.649 where: short stacking energy: -53.398 Base-Backbone interact. energy: -0.481 local terms energy: -71.577558 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -120.180539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.180539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.180539 (E_RNA) where: Base-Base interactions energy: -45.392 where: short stacking energy: -36.577 Base-Backbone interact. energy: 0.411 local terms energy: -75.198905 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -114.853296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.853296 (E_RNA) where: Base-Base interactions energy: -48.536 where: short stacking energy: -43.163 Base-Backbone interact. energy: 3.322 local terms energy: -69.638999 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -3.351 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -320.273547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.273547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273547 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.947 local terms energy: -115.750735 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -321.916183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.916183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.916183 (E_RNA) where: Base-Base interactions energy: -211.770 where: short stacking energy: -120.018 Base-Backbone interact. energy: -0.923 local terms energy: -109.223099 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -298.148586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.148586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.148586 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.462 local terms energy: -103.622564 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -295.955770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.955770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.955770 (E_RNA) where: Base-Base interactions energy: -192.480 where: short stacking energy: -104.454 Base-Backbone interact. energy: -0.862 local terms energy: -102.613758 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -26.903 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -293.069043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.069043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.069043 (E_RNA) where: Base-Base interactions energy: -189.276 where: short stacking energy: -102.272 Base-Backbone interact. energy: -0.009 local terms energy: -103.784339 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -247.330754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.330754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.330754 (E_RNA) where: Base-Base interactions energy: -160.693 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.146 local terms energy: -86.491815 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -264.483403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.483403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.483403 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -89.380 Base-Backbone interact. energy: -1.350 local terms energy: -98.042744 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -125.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.498644 (E_RNA) where: Base-Base interactions energy: -51.316 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.779 local terms energy: -73.404088 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -119.972953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.972953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.972953 (E_RNA) where: Base-Base interactions energy: -49.090 where: short stacking energy: -37.239 Base-Backbone interact. energy: -0.567 local terms energy: -70.315116 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -108.328894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.328894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.328894 (E_RNA) where: Base-Base interactions energy: -32.020 where: short stacking energy: -26.041 Base-Backbone interact. energy: -1.350 local terms energy: -74.958468 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -3.260 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -325.345004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.345004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.345004 (E_RNA) where: Base-Base interactions energy: -208.953 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.227 local terms energy: -116.165198 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -306.494696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.494696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.494696 (E_RNA) where: Base-Base interactions energy: -199.287 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.701 local terms energy: -106.506585 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -27.577 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: 249 Temperature: 1.000000 Total energy: -314.415951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.415951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.415951 (E_RNA) where: Base-Base interactions energy: -202.050 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.441 local terms energy: -111.925186 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -302.524612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.524612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.524612 (E_RNA) where: Base-Base interactions energy: -197.591 where: short stacking energy: -113.099 Base-Backbone interact. energy: -1.026 local terms energy: -103.906945 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -306.437364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.437364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.437364 (E_RNA) where: Base-Base interactions energy: -204.929 where: short stacking energy: -106.956 Base-Backbone interact. energy: 0.157 local terms energy: -101.665177 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -279.029274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.029274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.029274 (E_RNA) where: Base-Base interactions energy: -179.084 where: short stacking energy: -94.611 Base-Backbone interact. energy: -0.527 local terms energy: -99.418131 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -263.115232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.115232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.115232 (E_RNA) where: Base-Base interactions energy: -171.265 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.463 local terms energy: -91.386974 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -122.975663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.975663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.975663 (E_RNA) where: Base-Base interactions energy: -55.238 where: short stacking energy: -54.854 Base-Backbone interact. energy: -0.168 local terms energy: -67.570279 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -123.698408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.698408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.698408 (E_RNA) where: Base-Base interactions energy: -52.695 where: short stacking energy: -51.818 Base-Backbone interact. energy: -0.765 local terms energy: -70.237861 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -105.823718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.823718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.823718 (E_RNA) where: Base-Base interactions energy: -36.625 where: short stacking energy: -34.444 Base-Backbone interact. energy: -0.559 local terms energy: -68.640082 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 0.549 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -322.139556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.139556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.139556 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -117.166 Base-Backbone interact. energy: -1.156 local terms energy: -109.576256 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -26.235 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -308.640994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.640994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.640994 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.981 local terms energy: -113.521009 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -297.147460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.147460 (E_RNA) where: Base-Base interactions energy: -191.359 where: short stacking energy: -109.766 Base-Backbone interact. energy: -0.333 local terms energy: -105.455674 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -298.781100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.781100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.781100 (E_RNA) where: Base-Base interactions energy: -186.462 where: short stacking energy: -101.437 Base-Backbone interact. energy: -0.206 local terms energy: -112.112658 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -30.308 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -291.766438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.766438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.766438 (E_RNA) where: Base-Base interactions energy: -189.046 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.307 local terms energy: -102.414095 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -22.928 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -309.240765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.240765 (E_RNA) where: Base-Base interactions energy: -200.775 where: short stacking energy: -106.245 Base-Backbone interact. energy: -1.241 local terms energy: -107.224391 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -289.897523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.897523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.897523 (E_RNA) where: Base-Base interactions energy: -182.800 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.176 local terms energy: -106.922169 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -126.245054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.245054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.245054 (E_RNA) where: Base-Base interactions energy: -55.373 where: short stacking energy: -55.873 Base-Backbone interact. energy: -0.372 local terms energy: -70.500645 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -125.221926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.221926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.221926 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -42.164 Base-Backbone interact. energy: -0.419 local terms energy: -61.616341 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -107.920051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.920051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.920051 (E_RNA) where: Base-Base interactions energy: -40.836 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.147 local terms energy: -66.936629 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -316.949758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.949758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.949758 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.542 local terms energy: -107.324913 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -308.334530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.334530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.334530 (E_RNA) where: Base-Base interactions energy: -200.402 where: short stacking energy: -108.968 Base-Backbone interact. energy: -1.524 local terms energy: -106.408737 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -29.644 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -310.809896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.809896 (E_RNA) where: Base-Base interactions energy: -198.671 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.204 local terms energy: -111.934798 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -31.354 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -297.491586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.491586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.491586 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.632 local terms energy: -102.187287 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -26.308 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -287.851262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.851262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.851262 (E_RNA) where: Base-Base interactions energy: -182.393 where: short stacking energy: -98.229 Base-Backbone interact. energy: -1.155 local terms energy: -104.303495 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -281.982579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.982579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.982579 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -102.532 Base-Backbone interact. energy: 0.541 local terms energy: -94.947814 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -265.145781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.145781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.145781 (E_RNA) where: Base-Base interactions energy: -167.495 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.020 local terms energy: -97.630893 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -123.523314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.523314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.523314 (E_RNA) where: Base-Base interactions energy: -51.428 where: short stacking energy: -47.268 Base-Backbone interact. energy: 1.927 local terms energy: -74.021832 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -16.607 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -125.957344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.957344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.957344 (E_RNA) where: Base-Base interactions energy: -46.865 where: short stacking energy: -46.401 Base-Backbone interact. energy: 0.074 local terms energy: -79.165799 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -121.580044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.580044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.580044 (E_RNA) where: Base-Base interactions energy: -47.520 where: short stacking energy: -45.344 Base-Backbone interact. energy: -1.340 local terms energy: -72.720826 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -330.697162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.697162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.697162 (E_RNA) where: Base-Base interactions energy: -220.689 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.034 local terms energy: -109.974606 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -27.364 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -314.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854600 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -119.619 Base-Backbone interact. energy: -0.846 local terms energy: -106.070046 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -31.303 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: 252 Temperature: 1.000000 Total energy: -301.738319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.738319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.738319 (E_RNA) where: Base-Base interactions energy: -202.021 where: short stacking energy: -110.758 Base-Backbone interact. energy: 1.471 local terms energy: -101.188483 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -293.752370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.752370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.752370 (E_RNA) where: Base-Base interactions energy: -193.086 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.041 local terms energy: -100.625757 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -287.892707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.892707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.892707 (E_RNA) where: Base-Base interactions energy: -197.115 where: short stacking energy: -108.600 Base-Backbone interact. energy: -0.826 local terms energy: -89.951732 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -23.763 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -282.220540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.220540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.220540 (E_RNA) where: Base-Base interactions energy: -173.475 where: short stacking energy: -99.922 Base-Backbone interact. energy: -0.722 local terms energy: -108.023063 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -233.585551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.585551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.585551 (E_RNA) where: Base-Base interactions energy: -156.147 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.946 local terms energy: -76.492111 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -6.606 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -126.308720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.308720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.308720 (E_RNA) where: Base-Base interactions energy: -58.244 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.202 local terms energy: -67.863587 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -112.653372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.653372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.653372 (E_RNA) where: Base-Base interactions energy: -37.637 where: short stacking energy: -37.637 Base-Backbone interact. energy: -0.914 local terms energy: -74.101507 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.283 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -137.261280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.261280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.261280 (E_RNA) where: Base-Base interactions energy: -56.177 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.054 local terms energy: -81.030818 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -320.346465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.346465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.346465 (E_RNA) where: Base-Base interactions energy: -215.584 where: short stacking energy: -111.656 Base-Backbone interact. energy: -3.296 local terms energy: -101.465505 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -321.333427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.333427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.333427 (E_RNA) where: Base-Base interactions energy: -213.616 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.281 local terms energy: -107.436550 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -304.202540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.202540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.202540 (E_RNA) where: Base-Base interactions energy: -201.321 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.269 local terms energy: -102.612120 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -294.568381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.568381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.568381 (E_RNA) where: Base-Base interactions energy: -194.104 where: short stacking energy: -101.734 Base-Backbone interact. energy: -0.497 local terms energy: -99.967040 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -25.829 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -288.938833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.938833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.938833 (E_RNA) where: Base-Base interactions energy: -194.335 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.003 local terms energy: -94.600741 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -264.105216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.105216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.105216 (E_RNA) where: Base-Base interactions energy: -169.514 where: short stacking energy: -95.235 Base-Backbone interact. energy: -0.058 local terms energy: -94.533376 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -228.485153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.485153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.485153 (E_RNA) where: Base-Base interactions energy: -136.013 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.143 local terms energy: -92.329691 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -136.642344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.642344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.642344 (E_RNA) where: Base-Base interactions energy: -62.784 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.039 local terms energy: -73.819404 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -15.483 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: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -109.476541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.476541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.476541 (E_RNA) where: Base-Base interactions energy: -51.945 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.548 local terms energy: -56.982873 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -1.706 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -105.898080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.898080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.898080 (E_RNA) where: Base-Base interactions energy: -42.769 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.117 local terms energy: -63.012166 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -332.738997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.738997 (E_RNA) where: Base-Base interactions energy: -216.296 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.868 local terms energy: -115.575136 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -317.645287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.645287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.645287 (E_RNA) where: Base-Base interactions energy: -203.386 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.017 local terms energy: -114.242477 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -27.640 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -299.652922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.652922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.652922 (E_RNA) where: Base-Base interactions energy: -202.982 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.079 local terms energy: -96.591804 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -311.977881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.977881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.977881 (E_RNA) where: Base-Base interactions energy: -205.066 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.414 local terms energy: -106.497929 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -275.436512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.436512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.436512 (E_RNA) where: Base-Base interactions energy: -177.085 where: short stacking energy: -94.143 Base-Backbone interact. energy: -1.183 local terms energy: -97.168792 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -23.488 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -266.433525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.433525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.433525 (E_RNA) where: Base-Base interactions energy: -176.381 where: short stacking energy: -90.111 Base-Backbone interact. energy: -0.589 local terms energy: -89.463626 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -23.386 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -226.304868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.304868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.304868 (E_RNA) where: Base-Base interactions energy: -141.653 where: short stacking energy: -79.123 Base-Backbone interact. energy: -0.317 local terms energy: -84.334653 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -120.216407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.216407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.216407 (E_RNA) where: Base-Base interactions energy: -57.398 where: short stacking energy: -46.261 Base-Backbone interact. energy: -0.930 local terms energy: -61.888330 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -5.990 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -134.407734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.407734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.407734 (E_RNA) where: Base-Base interactions energy: -51.180 where: short stacking energy: -50.847 Base-Backbone interact. energy: -0.379 local terms energy: -82.848834 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -122.233387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.233387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.233387 (E_RNA) where: Base-Base interactions energy: -48.759 where: short stacking energy: -45.189 Base-Backbone interact. energy: -1.775 local terms energy: -71.698863 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -329.562633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.562633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.562633 (E_RNA) where: Base-Base interactions energy: -213.581 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.241 local terms energy: -115.740382 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -31.214 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: 255 Temperature: 0.950000 Total energy: -316.266013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.266013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.266013 (E_RNA) where: Base-Base interactions energy: -216.554 where: short stacking energy: -116.157 Base-Backbone interact. energy: -1.425 local terms energy: -98.287585 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -305.023694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.023694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.023694 (E_RNA) where: Base-Base interactions energy: -202.531 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.728 local terms energy: -101.765221 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -308.495276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.495276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.495276 (E_RNA) where: Base-Base interactions energy: -197.479 where: short stacking energy: -114.078 Base-Backbone interact. energy: -0.326 local terms energy: -110.690704 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -30.943 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: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -290.855842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.855842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.855842 (E_RNA) where: Base-Base interactions energy: -186.230 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.562 local terms energy: -104.064352 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -273.701286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.701286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.701286 (E_RNA) where: Base-Base interactions energy: -183.505 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.707 local terms energy: -89.489214 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -21.265 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -226.234691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.234691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.234691 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -73.551 Base-Backbone interact. energy: 1.377 local terms energy: -90.623561 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.798 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -147.394258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.394258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.394258 (E_RNA) where: Base-Base interactions energy: -73.868 where: short stacking energy: -68.162 Base-Backbone interact. energy: -0.188 local terms energy: -73.338480 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -120.513338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.513338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.513338 (E_RNA) where: Base-Base interactions energy: -58.468 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.136 local terms energy: -61.909320 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -122.576359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.576359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.576359 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.022 local terms energy: -71.815844 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -12.874 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: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -330.178177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.178177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.178177 (E_RNA) where: Base-Base interactions energy: -216.493 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.521 local terms energy: -113.164051 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -315.835665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.835665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.835665 (E_RNA) where: Base-Base interactions energy: -207.522 where: short stacking energy: -127.307 Base-Backbone interact. energy: -0.169 local terms energy: -108.144667 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -30.790 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -308.488874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.488874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.488874 (E_RNA) where: Base-Base interactions energy: -198.104 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.018 local terms energy: -110.366197 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -288.927947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.927947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.927947 (E_RNA) where: Base-Base interactions energy: -186.703 where: short stacking energy: -106.543 Base-Backbone interact. energy: 0.205 local terms energy: -102.430046 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -278.453404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.453404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.453404 (E_RNA) where: Base-Base interactions energy: -182.752 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.112 local terms energy: -95.590206 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -270.052746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.052746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.052746 (E_RNA) where: Base-Base interactions energy: -169.670 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.132 local terms energy: -100.250609 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -220.105965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.105965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.105965 (E_RNA) where: Base-Base interactions energy: -142.787 where: short stacking energy: -86.009 Base-Backbone interact. energy: 0.873 local terms energy: -78.191880 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -8.541 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -126.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.038027 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -47.951 Base-Backbone interact. energy: -0.231 local terms energy: -77.498007 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -16.275 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -131.554059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.554059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.554059 (E_RNA) where: Base-Base interactions energy: -55.080 where: short stacking energy: -55.080 Base-Backbone interact. energy: -0.080 local terms energy: -76.393521 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -105.652665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.652665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.652665 (E_RNA) where: Base-Base interactions energy: -37.966 where: short stacking energy: -29.915 Base-Backbone interact. energy: 0.418 local terms energy: -68.105302 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -321.270970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.270970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.270970 (E_RNA) where: Base-Base interactions energy: -212.295 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.749 local terms energy: -108.227419 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -32.093 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -321.602519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.602519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.602519 (E_RNA) where: Base-Base interactions energy: -202.198 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.673 local terms energy: -118.730902 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -305.155832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.155832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.155832 (E_RNA) where: Base-Base interactions energy: -202.840 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.579 local terms energy: -101.736012 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -294.047409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.047409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.047409 (E_RNA) where: Base-Base interactions energy: -181.547 where: short stacking energy: -98.294 Base-Backbone interact. energy: -1.202 local terms energy: -111.298449 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -282.050480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.050480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.050480 (E_RNA) where: Base-Base interactions energy: -183.904 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.473 local terms energy: -97.673466 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -234.568176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.568176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.568176 (E_RNA) where: Base-Base interactions energy: -143.914 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.390 local terms energy: -90.263674 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -259.102230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.102230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.102230 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.030 local terms energy: -86.081352 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -133.714538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.714538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.714538 (E_RNA) where: Base-Base interactions energy: -59.654 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.070 local terms energy: -73.990437 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -14.296 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -116.162963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.162963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.162963 (E_RNA) where: Base-Base interactions energy: -35.202 where: short stacking energy: -32.037 Base-Backbone interact. energy: -1.312 local terms energy: -79.648340 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -110.557204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.557204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.557204 (E_RNA) where: Base-Base interactions energy: -45.423 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.243 local terms energy: -64.891436 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -6.026 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: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -331.502937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.502937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.502937 (E_RNA) where: Base-Base interactions energy: -215.562 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.164 local terms energy: -115.776322 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -322.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.143854 (E_RNA) where: Base-Base interactions energy: -205.096 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.881 local terms energy: -116.167139 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -30.597 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -304.548191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.548191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.548191 (E_RNA) where: Base-Base interactions energy: -193.191 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.334 local terms energy: -111.023045 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -30.038 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -300.005259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.005259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.005259 (E_RNA) where: Base-Base interactions energy: -194.106 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.087 local terms energy: -105.812650 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -296.491580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.491580 (E_RNA) where: Base-Base interactions energy: -191.043 where: short stacking energy: -109.528 Base-Backbone interact. energy: -1.276 local terms energy: -104.172285 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -29.883 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -218.315213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.315213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.315213 (E_RNA) where: Base-Base interactions energy: -128.490 where: short stacking energy: -74.925 Base-Backbone interact. energy: -0.026 local terms energy: -89.799517 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -209.774971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.774971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.774971 (E_RNA) where: Base-Base interactions energy: -134.829 where: short stacking energy: -74.016 Base-Backbone interact. energy: -0.617 local terms energy: -74.328968 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -137.122622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.122622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.122622 (E_RNA) where: Base-Base interactions energy: -55.325 where: short stacking energy: -54.706 Base-Backbone interact. energy: -0.034 local terms energy: -81.763532 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -13.686 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -142.831072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.831072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.831072 (E_RNA) where: Base-Base interactions energy: -80.431 where: short stacking energy: -51.176 Base-Backbone interact. energy: 0.598 local terms energy: -62.997840 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -7.670 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -108.599743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.599743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.599743 (E_RNA) where: Base-Base interactions energy: -46.096 where: short stacking energy: -46.071 Base-Backbone interact. energy: -0.209 local terms energy: -62.294264 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: 3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -317.506089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.506089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.506089 (E_RNA) where: Base-Base interactions energy: -205.845 where: short stacking energy: -113.137 Base-Backbone interact. energy: -0.109 local terms energy: -111.552193 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -33.544 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -322.436166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.436166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.436166 (E_RNA) where: Base-Base interactions energy: -213.691 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.670 local terms energy: -108.075851 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -296.007269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.007269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.007269 (E_RNA) where: Base-Base interactions energy: -189.087 where: short stacking energy: -106.460 Base-Backbone interact. energy: -1.014 local terms energy: -105.905647 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -310.120975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.120975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.120975 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -103.383 Base-Backbone interact. energy: -0.158 local terms energy: -114.342549 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -297.753884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.753884 (E_RNA) where: Base-Base interactions energy: -190.230 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.225 local terms energy: -107.299379 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -32.465 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -235.617582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.617582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.617582 (E_RNA) where: Base-Base interactions energy: -145.519 where: short stacking energy: -79.877 Base-Backbone interact. energy: -0.251 local terms energy: -89.846940 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -217.399507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.399507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.399507 (E_RNA) where: Base-Base interactions energy: -139.754 where: short stacking energy: -88.018 Base-Backbone interact. energy: 1.847 local terms energy: -79.492657 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -127.684108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.684108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.684108 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -49.379 Base-Backbone interact. energy: -0.116 local terms energy: -73.743628 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -5.999 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: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -115.334518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334518 (E_RNA) where: Base-Base interactions energy: -46.230 where: short stacking energy: -46.230 Base-Backbone interact. energy: -0.209 local terms energy: -68.896306 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -5.203 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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.930604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.930604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.930604 (E_RNA) where: Base-Base interactions energy: -45.893 where: short stacking energy: -37.163 Base-Backbone interact. energy: 0.285 local terms energy: -66.322728 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: 1.826 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -327.533687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.533687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.533687 (E_RNA) where: Base-Base interactions energy: -217.199 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.306 local terms energy: -110.029098 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -324.452684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.452684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.452684 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -121.803 Base-Backbone interact. energy: -0.715 local terms energy: -115.492782 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -33.938 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -299.918264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.918264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.918264 (E_RNA) where: Base-Base interactions energy: -196.240 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.806 local terms energy: -102.871913 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -289.510652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.510652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.510652 (E_RNA) where: Base-Base interactions energy: -191.239 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.827 local terms energy: -97.444606 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -294.413959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.413959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.413959 (E_RNA) where: Base-Base interactions energy: -192.541 where: short stacking energy: -100.828 Base-Backbone interact. energy: -0.521 local terms energy: -101.351736 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -211.905955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.905955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.905955 (E_RNA) where: Base-Base interactions energy: -128.334 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.448 local terms energy: -83.124455 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -18.221 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -226.468974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.468974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.468974 (E_RNA) where: Base-Base interactions energy: -133.868 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.282 local terms energy: -92.318817 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -133.427479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.427479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.427479 (E_RNA) where: Base-Base interactions energy: -56.951 where: short stacking energy: -54.415 Base-Backbone interact. energy: -0.216 local terms energy: -76.260617 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -105.908201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.908201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.908201 (E_RNA) where: Base-Base interactions energy: -44.310 where: short stacking energy: -41.601 Base-Backbone interact. energy: 0.147 local terms energy: -61.745157 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -4.823 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -111.310902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.310902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.310902 (E_RNA) where: Base-Base interactions energy: -43.071 where: short stacking energy: -30.580 Base-Backbone interact. energy: -0.477 local terms energy: -67.762903 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: 4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -323.765468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.765468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.765468 (E_RNA) where: Base-Base interactions energy: -208.527 where: short stacking energy: -117.990 Base-Backbone interact. energy: -1.579 local terms energy: -113.659284 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -28.729 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -313.954095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.954095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.954095 (E_RNA) where: Base-Base interactions energy: -209.211 where: short stacking energy: -116.867 Base-Backbone interact. energy: 0.255 local terms energy: -104.997203 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -313.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.968292 (E_RNA) where: Base-Base interactions energy: -197.956 where: short stacking energy: -116.283 Base-Backbone interact. energy: -0.165 local terms energy: -115.846975 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -294.963982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.963982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.963982 (E_RNA) where: Base-Base interactions energy: -194.073 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.264 local terms energy: -100.627415 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -277.435221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.435221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.435221 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.218 local terms energy: -102.043139 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -214.743669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743669 (E_RNA) where: Base-Base interactions energy: -126.269 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.410 local terms energy: -88.065002 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -202.795920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.795920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.795920 (E_RNA) where: Base-Base interactions energy: -122.563 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.353 local terms energy: -79.880225 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -8.371 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -132.330117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.330117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.330117 (E_RNA) where: Base-Base interactions energy: -60.127 where: short stacking energy: -57.092 Base-Backbone interact. energy: -1.746 local terms energy: -70.457408 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -116.328888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.328888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.328888 (E_RNA) where: Base-Base interactions energy: -46.304 where: short stacking energy: -46.293 Base-Backbone interact. energy: 0.188 local terms energy: -70.213464 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -3.880 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -133.178267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.178267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.178267 (E_RNA) where: Base-Base interactions energy: -60.105 where: short stacking energy: -60.105 Base-Backbone interact. energy: -1.134 local terms energy: -71.939412 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -323.195157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.195157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.195157 (E_RNA) where: Base-Base interactions energy: -211.967 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.775 local terms energy: -110.453537 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -304.322306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.322306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.322306 (E_RNA) where: Base-Base interactions energy: -200.366 where: short stacking energy: -101.830 Base-Backbone interact. energy: -1.177 local terms energy: -102.779423 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -304.399842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.399842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.399842 (E_RNA) where: Base-Base interactions energy: -201.896 where: short stacking energy: -105.439 Base-Backbone interact. energy: 0.402 local terms energy: -102.906067 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -293.650129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.650129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.650129 (E_RNA) where: Base-Base interactions energy: -191.739 where: short stacking energy: -100.235 Base-Backbone interact. energy: -0.282 local terms energy: -101.629151 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -274.501254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.501254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.501254 (E_RNA) where: Base-Base interactions energy: -175.839 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.798 local terms energy: -97.863597 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -25.760 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -230.475613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.475613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.475613 (E_RNA) where: Base-Base interactions energy: -141.662 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.195 local terms energy: -88.618818 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -20.379 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -187.972312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.972312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.972312 (E_RNA) where: Base-Base interactions energy: -121.223 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.721 local terms energy: -66.027644 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -9.662 flat angles P-C4'-P energy: -12.639 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -144.707523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.707523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.707523 (E_RNA) where: Base-Base interactions energy: -67.951 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.202 local terms energy: -76.553848 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -117.893974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.893974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.893974 (E_RNA) where: Base-Base interactions energy: -36.113 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.197 local terms energy: -81.584635 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -8.226 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -119.129324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.129324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.129324 (E_RNA) where: Base-Base interactions energy: -44.554 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.201 local terms energy: -74.374971 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -319.949896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.949896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.949896 (E_RNA) where: Base-Base interactions energy: -207.942 where: short stacking energy: -120.017 Base-Backbone interact. energy: -2.246 local terms energy: -109.762242 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -30.685 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: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -319.127693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.127693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.127693 (E_RNA) where: Base-Base interactions energy: -201.538 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.745 local terms energy: -116.844707 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -32.832 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -306.839522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.839522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.839522 (E_RNA) where: Base-Base interactions energy: -204.573 where: short stacking energy: -103.419 Base-Backbone interact. energy: -0.024 local terms energy: -102.243127 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -290.411025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.411025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.411025 (E_RNA) where: Base-Base interactions energy: -193.121 where: short stacking energy: -105.220 Base-Backbone interact. energy: -0.528 local terms energy: -96.762633 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -290.070233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.070233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.070233 (E_RNA) where: Base-Base interactions energy: -187.378 where: short stacking energy: -99.199 Base-Backbone interact. energy: -0.694 local terms energy: -101.997835 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -24.719 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -201.288235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.288235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.288235 (E_RNA) where: Base-Base interactions energy: -125.872 where: short stacking energy: -61.981 Base-Backbone interact. energy: 2.348 local terms energy: -77.764504 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -9.252 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -222.606882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.606882 (E_RNA) where: Base-Base interactions energy: -145.528 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.151 local terms energy: -76.928054 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -13.546 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -130.397651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.397651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.397651 (E_RNA) where: Base-Base interactions energy: -52.844 where: short stacking energy: -52.844 Base-Backbone interact. energy: 0.491 local terms energy: -78.044910 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -14.058 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -115.351086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.351086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.351086 (E_RNA) where: Base-Base interactions energy: -42.594 where: short stacking energy: -29.794 Base-Backbone interact. energy: 0.184 local terms energy: -72.941129 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -11.914 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -115.377112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.377112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.377112 (E_RNA) where: Base-Base interactions energy: -54.946 where: short stacking energy: -53.671 Base-Backbone interact. energy: -0.280 local terms energy: -60.151225 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -5.841 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -326.796091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.796091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.796091 (E_RNA) where: Base-Base interactions energy: -209.695 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.589 local terms energy: -116.511750 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -32.740 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -313.770828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.770828 (E_RNA) where: Base-Base interactions energy: -207.464 where: short stacking energy: -116.371 Base-Backbone interact. energy: -0.101 local terms energy: -106.205728 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -308.875995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.875995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.875995 (E_RNA) where: Base-Base interactions energy: -205.600 where: short stacking energy: -115.243 Base-Backbone interact. energy: -0.008 local terms energy: -103.268597 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -294.082642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.082642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.082642 (E_RNA) where: Base-Base interactions energy: -189.802 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.239 local terms energy: -104.041151 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -287.270791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.270791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.270791 (E_RNA) where: Base-Base interactions energy: -185.606 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.576 local terms energy: -101.088480 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -232.243977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.243977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.243977 (E_RNA) where: Base-Base interactions energy: -152.910 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.538 local terms energy: -78.796156 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -135.172665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.172665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.172665 (E_RNA) where: Base-Base interactions energy: -71.557 where: short stacking energy: -51.486 Base-Backbone interact. energy: 1.843 local terms energy: -65.458234 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -2.780 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -214.096977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.096977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.096977 (E_RNA) where: Base-Base interactions energy: -130.138 where: short stacking energy: -76.380 Base-Backbone interact. energy: -0.694 local terms energy: -83.265360 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.727 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -122.776967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.776967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.776967 (E_RNA) where: Base-Base interactions energy: -54.622 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.188 local terms energy: -67.967724 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -107.880657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.880657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.880657 (E_RNA) where: Base-Base interactions energy: -44.763 where: short stacking energy: -29.725 Base-Backbone interact. energy: 1.025 local terms energy: -64.142683 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -323.666182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.666182 (E_RNA) where: Base-Base interactions energy: -214.028 where: short stacking energy: -127.282 Base-Backbone interact. energy: -0.002 local terms energy: -109.636000 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -315.847127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.847127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.847127 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.875 local terms energy: -112.311787 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -307.569229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.569229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.569229 (E_RNA) where: Base-Base interactions energy: -194.915 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.778 local terms energy: -111.876185 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -295.959176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.959176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.959176 (E_RNA) where: Base-Base interactions energy: -189.540 where: short stacking energy: -100.404 Base-Backbone interact. energy: -0.569 local terms energy: -105.850210 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -293.441334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.441334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.441334 (E_RNA) where: Base-Base interactions energy: -180.053 where: short stacking energy: -110.253 Base-Backbone interact. energy: -1.420 local terms energy: -111.968373 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -279.961665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.961665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.961665 (E_RNA) where: Base-Base interactions energy: -181.585 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.747 local terms energy: -97.629521 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -144.330673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.330673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.330673 (E_RNA) where: Base-Base interactions energy: -72.545 where: short stacking energy: -72.545 Base-Backbone interact. energy: 2.174 local terms energy: -73.959362 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -197.983948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.983948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.983948 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -67.678 Base-Backbone interact. energy: -0.621 local terms energy: -84.407838 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -119.020218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.020218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.020218 (E_RNA) where: Base-Base interactions energy: -50.863 where: short stacking energy: -41.688 Base-Backbone interact. energy: -0.961 local terms energy: -67.195928 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -140.593730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.593730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.593730 (E_RNA) where: Base-Base interactions energy: -75.092 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.330 local terms energy: -65.171080 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -4.982 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -332.318420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.318420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.318420 (E_RNA) where: Base-Base interactions energy: -214.120 where: short stacking energy: -124.370 Base-Backbone interact. energy: -1.000 local terms energy: -117.197836 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -315.637747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.637747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.637747 (E_RNA) where: Base-Base interactions energy: -207.893 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.005 local terms energy: -107.739173 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -293.751088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.751088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.751088 (E_RNA) where: Base-Base interactions energy: -192.671 where: short stacking energy: -107.146 Base-Backbone interact. energy: -0.766 local terms energy: -100.313194 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -289.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.171567 (E_RNA) where: Base-Base interactions energy: -187.137 where: short stacking energy: -99.895 Base-Backbone interact. energy: 0.169 local terms energy: -102.203802 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -292.721930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.721930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.721930 (E_RNA) where: Base-Base interactions energy: -197.388 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.206 local terms energy: -95.127640 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -263.811174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.811174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.811174 (E_RNA) where: Base-Base interactions energy: -167.896 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.930 local terms energy: -94.985205 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -140.909859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.909859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.909859 (E_RNA) where: Base-Base interactions energy: -65.208 where: short stacking energy: -53.343 Base-Backbone interact. energy: -0.516 local terms energy: -75.186512 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -12.804 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -131.674489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.674489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.674489 (E_RNA) where: Base-Base interactions energy: -58.926 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.515 local terms energy: -72.233295 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -110.293976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.293976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.293976 (E_RNA) where: Base-Base interactions energy: -37.832 where: short stacking energy: -36.984 Base-Backbone interact. energy: 0.160 local terms energy: -72.621868 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -112.963079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.963079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.963079 (E_RNA) where: Base-Base interactions energy: -45.078 where: short stacking energy: -45.078 Base-Backbone interact. energy: -0.018 local terms energy: -67.866979 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.417 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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -328.323620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.323620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.323620 (E_RNA) where: Base-Base interactions energy: -213.466 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.633 local terms energy: -114.223898 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -314.407384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.407384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.407384 (E_RNA) where: Base-Base interactions energy: -199.728 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.420 local terms energy: -114.259327 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -307.932702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.932702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.932702 (E_RNA) where: Base-Base interactions energy: -196.612 where: short stacking energy: -114.296 Base-Backbone interact. energy: -0.022 local terms energy: -111.298099 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -296.647786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.647786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.647786 (E_RNA) where: Base-Base interactions energy: -184.372 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.085 local terms energy: -112.190488 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -287.086334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.086334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.086334 (E_RNA) where: Base-Base interactions energy: -185.417 where: short stacking energy: -95.941 Base-Backbone interact. energy: -0.096 local terms energy: -101.574071 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -260.906415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.906415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.906415 (E_RNA) where: Base-Base interactions energy: -168.063 where: short stacking energy: -96.146 Base-Backbone interact. energy: 0.619 local terms energy: -93.461919 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -140.874596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.874596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.874596 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -52.064 Base-Backbone interact. energy: -0.343 local terms energy: -73.846359 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -121.029365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.029365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.029365 (E_RNA) where: Base-Base interactions energy: -53.383 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.296 local terms energy: -67.350479 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -118.866410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.866410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.866410 (E_RNA) where: Base-Base interactions energy: -51.792 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.170 local terms energy: -66.904568 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -119.567608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.567608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.567608 (E_RNA) where: Base-Base interactions energy: -44.561 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.140 local terms energy: -74.866238 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -328.245460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.245460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.245460 (E_RNA) where: Base-Base interactions energy: -212.116 where: short stacking energy: -120.377 Base-Backbone interact. energy: -0.590 local terms energy: -115.539499 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -310.018353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.018353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.018353 (E_RNA) where: Base-Base interactions energy: -197.186 where: short stacking energy: -105.104 Base-Backbone interact. energy: -0.130 local terms energy: -112.702967 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -32.503 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: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -307.325949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.325949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.325949 (E_RNA) where: Base-Base interactions energy: -194.937 where: short stacking energy: -116.101 Base-Backbone interact. energy: -1.479 local terms energy: -110.910447 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -302.225488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.225488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.225488 (E_RNA) where: Base-Base interactions energy: -186.888 where: short stacking energy: -101.849 Base-Backbone interact. energy: -0.597 local terms energy: -114.741104 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -31.513 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -297.256671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.256671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.256671 (E_RNA) where: Base-Base interactions energy: -200.484 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.010 local terms energy: -96.763360 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -270.159351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.159351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159351 (E_RNA) where: Base-Base interactions energy: -173.136 where: short stacking energy: -84.922 Base-Backbone interact. energy: -0.311 local terms energy: -96.712693 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -147.575740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.575740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.575740 (E_RNA) where: Base-Base interactions energy: -74.843 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.268 local terms energy: -72.464316 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -128.007995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.007995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.007995 (E_RNA) where: Base-Base interactions energy: -51.534 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.351 local terms energy: -76.122663 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -12.591 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -128.299692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.299692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.299692 (E_RNA) where: Base-Base interactions energy: -54.209 where: short stacking energy: -53.199 Base-Backbone interact. energy: -0.598 local terms energy: -73.491734 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -10.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -104.613635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613635 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -35.431 Base-Backbone interact. energy: -0.328 local terms energy: -63.515686 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -321.417297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.417297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.417297 (E_RNA) where: Base-Base interactions energy: -211.597 where: short stacking energy: -116.245 Base-Backbone interact. energy: 0.552 local terms energy: -110.371855 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -28.356 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -310.391222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.391222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.391222 (E_RNA) where: Base-Base interactions energy: -200.876 where: short stacking energy: -106.565 Base-Backbone interact. energy: -0.470 local terms energy: -109.045269 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -306.040489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.040489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.040489 (E_RNA) where: Base-Base interactions energy: -197.419 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.096 local terms energy: -108.525491 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -308.205461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.205461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.205461 (E_RNA) where: Base-Base interactions energy: -198.532 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.666 local terms energy: -109.007422 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -282.582528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.582528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.582528 (E_RNA) where: Base-Base interactions energy: -189.341 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.031 local terms energy: -93.211139 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -256.590493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.590493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.590493 (E_RNA) where: Base-Base interactions energy: -166.964 where: short stacking energy: -83.267 Base-Backbone interact. energy: -1.265 local terms energy: -88.361706 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -136.819092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.819092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.819092 (E_RNA) where: Base-Base interactions energy: -60.319 where: short stacking energy: -60.319 Base-Backbone interact. energy: 0.136 local terms energy: -76.635810 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -114.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.527754 (E_RNA) where: Base-Base interactions energy: -48.058 where: short stacking energy: -48.058 Base-Backbone interact. energy: -0.364 local terms energy: -66.105955 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -6.503 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -131.879358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.879358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.879358 (E_RNA) where: Base-Base interactions energy: -62.207 where: short stacking energy: -35.725 Base-Backbone interact. energy: -0.447 local terms energy: -69.225432 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -6.770 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -138.233005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.233005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.233005 (E_RNA) where: Base-Base interactions energy: -73.674 where: short stacking energy: -50.989 Base-Backbone interact. energy: -0.366 local terms energy: -64.193019 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -6.670 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -321.396933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.396933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.396933 (E_RNA) where: Base-Base interactions energy: -210.270 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.582 local terms energy: -110.544682 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -313.225202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.225202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.225202 (E_RNA) where: Base-Base interactions energy: -199.239 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.311 local terms energy: -113.675378 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -31.329 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -293.627718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.627718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.627718 (E_RNA) where: Base-Base interactions energy: -187.189 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.224 local terms energy: -106.214846 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -307.653387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.653387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.653387 (E_RNA) where: Base-Base interactions energy: -207.104 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.035 local terms energy: -100.514379 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -25.643 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -280.542285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.542285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.542285 (E_RNA) where: Base-Base interactions energy: -185.263 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.093 local terms energy: -95.186247 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -268.116813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.116813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.116813 (E_RNA) where: Base-Base interactions energy: -176.643 where: short stacking energy: -95.445 Base-Backbone interact. energy: -0.085 local terms energy: -91.389067 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -137.631479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.631479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.631479 (E_RNA) where: Base-Base interactions energy: -72.180 where: short stacking energy: -61.524 Base-Backbone interact. energy: -0.249 local terms energy: -65.202446 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -16.359 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -132.782885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.782885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.782885 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -49.727 Base-Backbone interact. energy: -0.193 local terms energy: -82.210713 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -139.591271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.591271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.591271 (E_RNA) where: Base-Base interactions energy: -77.629 where: short stacking energy: -55.067 Base-Backbone interact. energy: -0.855 local terms energy: -61.106719 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -145.546970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.546970 (E_RNA) where: Base-Base interactions energy: -81.679 where: short stacking energy: -48.944 Base-Backbone interact. energy: 2.526 local terms energy: -66.394101 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -308.606478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.606478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.606478 (E_RNA) where: Base-Base interactions energy: -209.650 where: short stacking energy: -116.673 Base-Backbone interact. energy: -0.226 local terms energy: -98.730692 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -25.821 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -314.303988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.303988 (E_RNA) where: Base-Base interactions energy: -207.208 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.312 local terms energy: -106.784516 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -28.930 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -297.263357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.263357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.263357 (E_RNA) where: Base-Base interactions energy: -193.990 where: short stacking energy: -110.915 Base-Backbone interact. energy: -0.849 local terms energy: -102.424346 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -23.800 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: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -300.158468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.158468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.158468 (E_RNA) where: Base-Base interactions energy: -198.360 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.087 local terms energy: -101.711455 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -278.373671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.373671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.373671 (E_RNA) where: Base-Base interactions energy: -180.407 where: short stacking energy: -92.552 Base-Backbone interact. energy: -0.463 local terms energy: -97.503979 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -279.611568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.611568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.611568 (E_RNA) where: Base-Base interactions energy: -182.037 where: short stacking energy: -89.999 Base-Backbone interact. energy: -0.040 local terms energy: -97.534542 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -23.553 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: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -148.848760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.848760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.848760 (E_RNA) where: Base-Base interactions energy: -68.115 where: short stacking energy: -60.409 Base-Backbone interact. energy: -0.190 local terms energy: -80.544591 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -134.472828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.472828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.472828 (E_RNA) where: Base-Base interactions energy: -57.635 where: short stacking energy: -57.635 Base-Backbone interact. energy: -0.354 local terms energy: -76.484373 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -7.741 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -116.350209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.350209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.350209 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -47.206 Base-Backbone interact. energy: -0.125 local terms energy: -69.019803 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -114.294025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.294025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.294025 (E_RNA) where: Base-Base interactions energy: -64.713 where: short stacking energy: -43.687 Base-Backbone interact. energy: -0.261 local terms energy: -49.320138 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: 2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -326.378003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.378003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.378003 (E_RNA) where: Base-Base interactions energy: -212.613 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.773 local terms energy: -112.992169 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -29.889 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -308.734476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.734476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.734476 (E_RNA) where: Base-Base interactions energy: -205.504 where: short stacking energy: -113.961 Base-Backbone interact. energy: -1.160 local terms energy: -102.070028 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -287.636306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.636306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.636306 (E_RNA) where: Base-Base interactions energy: -187.719 where: short stacking energy: -99.381 Base-Backbone interact. energy: -0.447 local terms energy: -99.469651 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -22.539 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: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -297.832674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.832674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.832674 (E_RNA) where: Base-Base interactions energy: -197.248 where: short stacking energy: -112.630 Base-Backbone interact. energy: 0.290 local terms energy: -100.874500 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -286.171245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.171245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.171245 (E_RNA) where: Base-Base interactions energy: -186.689 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.123 local terms energy: -99.359154 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -272.530186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.530186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.530186 (E_RNA) where: Base-Base interactions energy: -174.634 where: short stacking energy: -93.906 Base-Backbone interact. energy: -0.067 local terms energy: -97.829330 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -189.690643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.690643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.690643 (E_RNA) where: Base-Base interactions energy: -103.129 where: short stacking energy: -76.066 Base-Backbone interact. energy: 0.449 local terms energy: -87.010929 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -130.626120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.626120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.626120 (E_RNA) where: Base-Base interactions energy: -52.397 where: short stacking energy: -52.200 Base-Backbone interact. energy: 0.425 local terms energy: -78.654029 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -12.491 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -120.373656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.373656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.373656 (E_RNA) where: Base-Base interactions energy: -49.514 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.355 local terms energy: -70.504680 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -5.600 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -146.442466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.442466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.442466 (E_RNA) where: Base-Base interactions energy: -80.581 where: short stacking energy: -51.324 Base-Backbone interact. energy: 3.693 local terms energy: -69.554757 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -321.722630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.722630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.722630 (E_RNA) where: Base-Base interactions energy: -210.507 where: short stacking energy: -114.122 Base-Backbone interact. energy: -0.981 local terms energy: -110.234552 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -321.820599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.820599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.820599 (E_RNA) where: Base-Base interactions energy: -215.762 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.227 local terms energy: -105.831233 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -302.308810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.308810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.308810 (E_RNA) where: Base-Base interactions energy: -194.656 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.429 local terms energy: -107.223498 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -285.836167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.836167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.836167 (E_RNA) where: Base-Base interactions energy: -190.720 where: short stacking energy: -93.865 Base-Backbone interact. energy: -0.710 local terms energy: -94.406534 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -25.746 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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -302.471747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.471747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.471747 (E_RNA) where: Base-Base interactions energy: -192.600 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.322 local terms energy: -109.548950 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -29.623 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -273.420827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.420827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.420827 (E_RNA) where: Base-Base interactions energy: -182.234 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.142 local terms energy: -91.044921 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -160.598373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.598373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.598373 (E_RNA) where: Base-Base interactions energy: -83.896 where: short stacking energy: -47.689 Base-Backbone interact. energy: -1.700 local terms energy: -75.003264 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -131.879179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.879179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.879179 (E_RNA) where: Base-Base interactions energy: -61.909 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.105 local terms energy: -69.865183 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -0.220 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -115.315903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.315903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.315903 (E_RNA) where: Base-Base interactions energy: -47.074 where: short stacking energy: -44.369 Base-Backbone interact. energy: -0.138 local terms energy: -68.103228 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -6.099 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -120.208473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.208473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.208473 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -41.953 Base-Backbone interact. energy: 5.303 local terms energy: -70.148881 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -8.056 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -321.664870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.664870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.664870 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -118.999 Base-Backbone interact. energy: -0.244 local terms energy: -110.435629 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -320.575546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.575546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.575546 (E_RNA) where: Base-Base interactions energy: -218.500 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.759 local terms energy: -101.316780 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -303.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.864978 (E_RNA) where: Base-Base interactions energy: -194.284 where: short stacking energy: -110.513 Base-Backbone interact. energy: -1.272 local terms energy: -108.309474 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -294.223432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.223432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.223432 (E_RNA) where: Base-Base interactions energy: -194.517 where: short stacking energy: -102.430 Base-Backbone interact. energy: -1.771 local terms energy: -97.935834 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -291.554452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.554452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.554452 (E_RNA) where: Base-Base interactions energy: -193.074 where: short stacking energy: -112.454 Base-Backbone interact. energy: 1.246 local terms energy: -99.726021 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -274.898881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.898881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.898881 (E_RNA) where: Base-Base interactions energy: -176.557 where: short stacking energy: -100.170 Base-Backbone interact. energy: -0.359 local terms energy: -97.982337 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -127.815594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.815594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.815594 (E_RNA) where: Base-Base interactions energy: -52.910 where: short stacking energy: -50.215 Base-Backbone interact. energy: -0.685 local terms energy: -74.220338 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -15.022 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -136.339191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.339191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.339191 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.183 local terms energy: -72.278610 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -111.920853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.920853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.920853 (E_RNA) where: Base-Base interactions energy: -50.820 where: short stacking energy: -43.256 Base-Backbone interact. energy: -0.355 local terms energy: -60.745619 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -112.244568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.244568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.244568 (E_RNA) where: Base-Base interactions energy: -43.142 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.164 local terms energy: -68.938215 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -310.205705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.205705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.205705 (E_RNA) where: Base-Base interactions energy: -200.845 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.567 local terms energy: -108.793693 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -321.655902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.655902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.655902 (E_RNA) where: Base-Base interactions energy: -214.419 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.974 local terms energy: -106.263055 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -300.935603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.935603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.935603 (E_RNA) where: Base-Base interactions energy: -188.009 where: short stacking energy: -101.981 Base-Backbone interact. energy: -0.842 local terms energy: -112.084262 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -297.837367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.837367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.837367 (E_RNA) where: Base-Base interactions energy: -189.997 where: short stacking energy: -110.365 Base-Backbone interact. energy: 0.582 local terms energy: -108.422940 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -291.605913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.605913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.605913 (E_RNA) where: Base-Base interactions energy: -186.033 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.106 local terms energy: -105.466731 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -289.287971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.287971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.287971 (E_RNA) where: Base-Base interactions energy: -185.898 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.018 local terms energy: -103.371942 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -28.424 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: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -136.124626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.124626 (E_RNA) where: Base-Base interactions energy: -60.992 where: short stacking energy: -57.687 Base-Backbone interact. energy: -1.150 local terms energy: -73.982251 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -127.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.290420 (E_RNA) where: Base-Base interactions energy: -50.691 where: short stacking energy: -42.063 Base-Backbone interact. energy: -0.168 local terms energy: -76.431564 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -5.138 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: 275 Temperature: 1.300000 Total energy: -111.227767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.227767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.227767 (E_RNA) where: Base-Base interactions energy: -54.855 where: short stacking energy: -47.998 Base-Backbone interact. energy: 1.157 local terms energy: -57.528976 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -7.580 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -112.132043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.132043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.132043 (E_RNA) where: Base-Base interactions energy: -47.279 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.226 local terms energy: -64.626462 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -3.154 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: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -328.793943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.793943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.793943 (E_RNA) where: Base-Base interactions energy: -209.210 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.676 local terms energy: -118.908411 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -302.082150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.082150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082150 (E_RNA) where: Base-Base interactions energy: -191.472 where: short stacking energy: -104.891 Base-Backbone interact. energy: -0.300 local terms energy: -110.310004 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -298.129203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.129203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.129203 (E_RNA) where: Base-Base interactions energy: -200.471 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.882 local terms energy: -96.776006 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -29.690 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -302.511269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.511269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.511269 (E_RNA) where: Base-Base interactions energy: -191.368 where: short stacking energy: -107.876 Base-Backbone interact. energy: -2.209 local terms energy: -108.934115 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -280.963479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.963479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.963479 (E_RNA) where: Base-Base interactions energy: -179.409 where: short stacking energy: -96.890 Base-Backbone interact. energy: -0.647 local terms energy: -100.906840 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -26.657 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -287.746969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.746969 (E_RNA) where: Base-Base interactions energy: -184.568 where: short stacking energy: -94.373 Base-Backbone interact. energy: -1.062 local terms energy: -102.117024 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -156.623990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.623990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.623990 (E_RNA) where: Base-Base interactions energy: -80.755 where: short stacking energy: -53.870 Base-Backbone interact. energy: -0.033 local terms energy: -75.836633 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -12.989 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -128.115192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.115192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.115192 (E_RNA) where: Base-Base interactions energy: -53.758 where: short stacking energy: -53.758 Base-Backbone interact. energy: -0.137 local terms energy: -74.220277 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -7.296 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: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -126.252081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.252081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.252081 (E_RNA) where: Base-Base interactions energy: -56.242 where: short stacking energy: -47.807 Base-Backbone interact. energy: -1.378 local terms energy: -68.631922 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -111.060723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.060723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.060723 (E_RNA) where: Base-Base interactions energy: -59.102 where: short stacking energy: -36.021 Base-Backbone interact. energy: -1.372 local terms energy: -50.587129 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -9.160 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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -321.009424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.009424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.009424 (E_RNA) where: Base-Base interactions energy: -206.238 where: short stacking energy: -122.146 Base-Backbone interact. energy: -1.264 local terms energy: -113.507374 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -32.184 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: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -315.536976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.536976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.536976 (E_RNA) where: Base-Base interactions energy: -202.830 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.019 local terms energy: -112.688067 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -302.564527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.564527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.564527 (E_RNA) where: Base-Base interactions energy: -203.108 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.077 local terms energy: -99.380136 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -308.764535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.764535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.764535 (E_RNA) where: Base-Base interactions energy: -203.141 where: short stacking energy: -108.901 Base-Backbone interact. energy: -2.487 local terms energy: -103.137111 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -27.884 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -292.748635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.748635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.748635 (E_RNA) where: Base-Base interactions energy: -188.477 where: short stacking energy: -107.397 Base-Backbone interact. energy: -0.339 local terms energy: -103.932789 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -289.000040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.000040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.000040 (E_RNA) where: Base-Base interactions energy: -192.138 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.107 local terms energy: -96.755722 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -147.430796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.430796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.430796 (E_RNA) where: Base-Base interactions energy: -75.662 where: short stacking energy: -53.198 Base-Backbone interact. energy: 1.173 local terms energy: -72.941974 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -135.401096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.401096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.401096 (E_RNA) where: Base-Base interactions energy: -62.163 where: short stacking energy: -52.721 Base-Backbone interact. energy: -0.110 local terms energy: -73.128236 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -9.712 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -109.177990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.177990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.177990 (E_RNA) where: Base-Base interactions energy: -48.819 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.249 local terms energy: -60.110146 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -117.754760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.754760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.754760 (E_RNA) where: Base-Base interactions energy: -61.122 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.581 local terms energy: -56.051146 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -12.035 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -313.813421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.813421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.813421 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.005 local terms energy: -108.403012 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -328.617747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.617747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.617747 (E_RNA) where: Base-Base interactions energy: -211.577 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.417 local terms energy: -116.622996 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -309.249727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.249727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.249727 (E_RNA) where: Base-Base interactions energy: -195.514 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.769 local terms energy: -112.967265 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -304.806007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.806007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.806007 (E_RNA) where: Base-Base interactions energy: -199.022 where: short stacking energy: -123.561 Base-Backbone interact. energy: -1.084 local terms energy: -104.700378 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -279.694545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.694545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.694545 (E_RNA) where: Base-Base interactions energy: -176.097 where: short stacking energy: -91.304 Base-Backbone interact. energy: -0.989 local terms energy: -102.608326 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -291.295043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.295043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.295043 (E_RNA) where: Base-Base interactions energy: -188.319 where: short stacking energy: -110.763 Base-Backbone interact. energy: -0.595 local terms energy: -102.381481 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -27.483 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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -147.593653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.593653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.593653 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.172 local terms energy: -80.634370 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -130.385795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.385795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.385795 (E_RNA) where: Base-Base interactions energy: -47.859 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.423 local terms energy: -82.103849 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -121.442575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.442575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.442575 (E_RNA) where: Base-Base interactions energy: -56.176 where: short stacking energy: -34.116 Base-Backbone interact. energy: -0.588 local terms energy: -64.679101 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -4.571 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: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -119.325652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.325652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.325652 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.116 local terms energy: -69.742394 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -309.848593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.848593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.848593 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.629 local terms energy: -105.729474 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -312.150818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.150818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.150818 (E_RNA) where: Base-Base interactions energy: -202.255 where: short stacking energy: -105.628 Base-Backbone interact. energy: -0.626 local terms energy: -109.269953 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -322.836774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.836774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.836774 (E_RNA) where: Base-Base interactions energy: -222.219 where: short stacking energy: -123.077 Base-Backbone interact. energy: -0.606 local terms energy: -100.012067 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -304.991024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.991024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.991024 (E_RNA) where: Base-Base interactions energy: -200.938 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.042 local terms energy: -104.011068 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -28.718 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -288.398160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.398160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.398160 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -96.999 Base-Backbone interact. energy: -1.031 local terms energy: -100.903759 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -27.769 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -284.798864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.798864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.798864 (E_RNA) where: Base-Base interactions energy: -180.955 where: short stacking energy: -106.298 Base-Backbone interact. energy: -0.584 local terms energy: -103.260468 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -126.525455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.525455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.525455 (E_RNA) where: Base-Base interactions energy: -53.864 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.448 local terms energy: -72.213522 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -3.937 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -129.244483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.244483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.244483 (E_RNA) where: Base-Base interactions energy: -57.483 where: short stacking energy: -49.124 Base-Backbone interact. energy: -0.380 local terms energy: -71.380668 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -12.235 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -169.220705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.220705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.220705 (E_RNA) where: Base-Base interactions energy: -95.897 where: short stacking energy: -48.672 Base-Backbone interact. energy: -0.380 local terms energy: -72.943524 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -102.997670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.997670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997670 (E_RNA) where: Base-Base interactions energy: -38.493 where: short stacking energy: -38.493 Base-Backbone interact. energy: -0.638 local terms energy: -63.866227 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -318.857611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.857611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857611 (E_RNA) where: Base-Base interactions energy: -208.079 where: short stacking energy: -114.814 Base-Backbone interact. energy: -1.856 local terms energy: -108.923175 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -301.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.283883 (E_RNA) where: Base-Base interactions energy: -191.297 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.089 local terms energy: -109.897153 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -24.822 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -316.133457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.133457 (E_RNA) where: Base-Base interactions energy: -213.081 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.605 local terms energy: -102.447476 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -304.079930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.079930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.079930 (E_RNA) where: Base-Base interactions energy: -201.908 where: short stacking energy: -115.261 Base-Backbone interact. energy: -0.284 local terms energy: -101.888343 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -283.170579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.170579 (E_RNA) where: Base-Base interactions energy: -184.596 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.257 local terms energy: -98.317996 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -24.187 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -291.229462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.229462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.229462 (E_RNA) where: Base-Base interactions energy: -198.967 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.241 local terms energy: -92.021296 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -26.378 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -157.216503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.216503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.216503 (E_RNA) where: Base-Base interactions energy: -73.273 where: short stacking energy: -72.751 Base-Backbone interact. energy: -0.017 local terms energy: -83.926364 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -10.214 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -120.197873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.197873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.197873 (E_RNA) where: Base-Base interactions energy: -43.520 where: short stacking energy: -43.620 Base-Backbone interact. energy: -0.034 local terms energy: -76.643737 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -10.689 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: 280 Temperature: 1.300000 Total energy: -190.515534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.515534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.515534 (E_RNA) where: Base-Base interactions energy: -116.748 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.230 local terms energy: -73.537933 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -12.089 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -118.314345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.314345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.314345 (E_RNA) where: Base-Base interactions energy: -49.447 where: short stacking energy: -47.267 Base-Backbone interact. energy: -0.725 local terms energy: -68.142226 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -8.137 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: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -325.136505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.136505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.136505 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.928 local terms energy: -113.001507 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -35.150 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -321.433889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.433889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.433889 (E_RNA) where: Base-Base interactions energy: -208.362 where: short stacking energy: -120.992 Base-Backbone interact. energy: -0.006 local terms energy: -113.065422 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -302.582027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.582027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.582027 (E_RNA) where: Base-Base interactions energy: -200.876 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.004 local terms energy: -101.702306 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -30.380 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -307.873098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.873098 (E_RNA) where: Base-Base interactions energy: -196.619 where: short stacking energy: -104.824 Base-Backbone interact. energy: -0.662 local terms energy: -110.592519 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -287.410362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.410362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.410362 (E_RNA) where: Base-Base interactions energy: -190.148 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.395 local terms energy: -96.867407 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -274.498279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.498279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.498279 (E_RNA) where: Base-Base interactions energy: -181.136 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.856 local terms energy: -92.506108 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -136.169491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.169491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.169491 (E_RNA) where: Base-Base interactions energy: -64.555 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.177 local terms energy: -71.437076 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -192.238813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.238813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.238813 (E_RNA) where: Base-Base interactions energy: -107.610 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.281 local terms energy: -84.347275 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.899 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -118.027059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.027059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.027059 (E_RNA) where: Base-Base interactions energy: -52.405 where: short stacking energy: -52.405 Base-Backbone interact. energy: -0.162 local terms energy: -65.459715 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -0.437 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -107.265547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.265547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.265547 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -42.021 Base-Backbone interact. energy: -1.531 local terms energy: -67.013600 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -320.637341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.637341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.637341 (E_RNA) where: Base-Base interactions energy: -211.201 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.904 local terms energy: -108.532807 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -319.900805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.900805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.900805 (E_RNA) where: Base-Base interactions energy: -210.034 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.539 local terms energy: -109.327356 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -33.582 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -310.343901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.343901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.343901 (E_RNA) where: Base-Base interactions energy: -201.602 where: short stacking energy: -116.136 Base-Backbone interact. energy: -0.823 local terms energy: -107.918879 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -307.371871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.371871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.371871 (E_RNA) where: Base-Base interactions energy: -198.755 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.106 local terms energy: -108.510244 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -287.245440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.245440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.245440 (E_RNA) where: Base-Base interactions energy: -191.063 where: short stacking energy: -101.098 Base-Backbone interact. energy: -0.686 local terms energy: -95.495787 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -279.788349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.788349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.788349 (E_RNA) where: Base-Base interactions energy: -183.246 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.005 local terms energy: -96.537297 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -195.399134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.399134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.399134 (E_RNA) where: Base-Base interactions energy: -120.993 where: short stacking energy: -67.671 Base-Backbone interact. energy: -0.599 local terms energy: -73.807650 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -13.714 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -125.542111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.542111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.542111 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -48.569 Base-Backbone interact. energy: -0.032 local terms energy: -76.941389 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -132.685487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.685487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.685487 (E_RNA) where: Base-Base interactions energy: -61.654 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.336 local terms energy: -70.694606 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -127.755039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.755039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.755039 (E_RNA) where: Base-Base interactions energy: -58.794 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.626 local terms energy: -68.335024 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: 0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -319.863779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.863779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.863779 (E_RNA) where: Base-Base interactions energy: -206.104 where: short stacking energy: -108.748 Base-Backbone interact. energy: -2.191 local terms energy: -111.567970 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -314.314528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.314528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.314528 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -117.723 Base-Backbone interact. energy: 0.113 local terms energy: -110.494335 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -29.800 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -307.507400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.507400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.507400 (E_RNA) where: Base-Base interactions energy: -203.435 where: short stacking energy: -117.610 Base-Backbone interact. energy: -1.236 local terms energy: -102.837063 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -303.684051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.684051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.684051 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.139 local terms energy: -111.755703 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -290.197784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.197784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.197784 (E_RNA) where: Base-Base interactions energy: -184.718 where: short stacking energy: -98.700 Base-Backbone interact. energy: -1.620 local terms energy: -103.858940 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -283.944209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.944209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.944209 (E_RNA) where: Base-Base interactions energy: -184.461 where: short stacking energy: -106.893 Base-Backbone interact. energy: 0.122 local terms energy: -99.605188 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -236.790674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.790674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.790674 (E_RNA) where: Base-Base interactions energy: -151.061 where: short stacking energy: -80.445 Base-Backbone interact. energy: -0.582 local terms energy: -85.147355 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -13.780 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: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -123.903047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.903047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.903047 (E_RNA) where: Base-Base interactions energy: -56.312 where: short stacking energy: -53.595 Base-Backbone interact. energy: -0.155 local terms energy: -67.436103 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -118.674875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.674875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.674875 (E_RNA) where: Base-Base interactions energy: -45.171 where: short stacking energy: -40.330 Base-Backbone interact. energy: -1.426 local terms energy: -72.077572 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -117.411977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.411977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.411977 (E_RNA) where: Base-Base interactions energy: -55.007 where: short stacking energy: -52.714 Base-Backbone interact. energy: -1.104 local terms energy: -61.301183 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -321.705811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.705811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.705811 (E_RNA) where: Base-Base interactions energy: -214.350 where: short stacking energy: -112.993 Base-Backbone interact. energy: -2.424 local terms energy: -104.931784 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -309.840346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.840346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.840346 (E_RNA) where: Base-Base interactions energy: -204.879 where: short stacking energy: -116.631 Base-Backbone interact. energy: -0.001 local terms energy: -104.960096 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -313.355197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.355197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.355197 (E_RNA) where: Base-Base interactions energy: -199.351 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.012 local terms energy: -113.992800 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -300.448141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.448141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.448141 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -113.488 Base-Backbone interact. energy: 3.935 local terms energy: -104.898435 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -24.876 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -284.458314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.458314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.458314 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -97.339 Base-Backbone interact. energy: 0.178 local terms energy: -101.968604 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -264.994692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.994692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.994692 (E_RNA) where: Base-Base interactions energy: -175.753 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.045 local terms energy: -89.196817 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -12.616 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -232.698584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.698584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.698584 (E_RNA) where: Base-Base interactions energy: -145.132 where: short stacking energy: -81.026 Base-Backbone interact. energy: -1.106 local terms energy: -86.460508 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -121.520291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.520291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.520291 (E_RNA) where: Base-Base interactions energy: -49.483 where: short stacking energy: -43.414 Base-Backbone interact. energy: 2.751 local terms energy: -74.787700 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.593 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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -108.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.486609 (E_RNA) where: Base-Base interactions energy: -48.138 where: short stacking energy: -46.903 Base-Backbone interact. energy: 2.501 local terms energy: -62.849222 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -2.702 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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -113.523646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.523646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.523646 (E_RNA) where: Base-Base interactions energy: -49.270 where: short stacking energy: -44.739 Base-Backbone interact. energy: -1.249 local terms energy: -63.004447 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -0.561 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -315.514003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.514003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.514003 (E_RNA) where: Base-Base interactions energy: -200.900 where: short stacking energy: -122.603 Base-Backbone interact. energy: -0.001 local terms energy: -114.612241 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -316.423983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.423983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.423983 (E_RNA) where: Base-Base interactions energy: -199.549 where: short stacking energy: -118.329 Base-Backbone interact. energy: -0.933 local terms energy: -115.941760 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -34.224 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -302.336508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.336508 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -109.509 Base-Backbone interact. energy: -0.998 local terms energy: -103.809712 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -293.084106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.084106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.084106 (E_RNA) where: Base-Base interactions energy: -193.791 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.551 local terms energy: -98.742055 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -281.062564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.062564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.062564 (E_RNA) where: Base-Base interactions energy: -186.525 where: short stacking energy: -104.607 Base-Backbone interact. energy: 1.459 local terms energy: -95.996115 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.919 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -278.220295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.220295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.220295 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -102.924 Base-Backbone interact. energy: -1.361 local terms energy: -95.449351 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -246.748065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.748065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.748065 (E_RNA) where: Base-Base interactions energy: -155.838 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.668 local terms energy: -90.241837 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -125.611277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.611277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.611277 (E_RNA) where: Base-Base interactions energy: -54.095 where: short stacking energy: -52.646 Base-Backbone interact. energy: -0.002 local terms energy: -71.514960 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -117.061428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.061428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.061428 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -53.060 Base-Backbone interact. energy: -0.055 local terms energy: -62.307119 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -12.867 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -122.130664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.130664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.130664 (E_RNA) where: Base-Base interactions energy: -49.284 where: short stacking energy: -49.284 Base-Backbone interact. energy: -0.317 local terms energy: -72.530194 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -323.530145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.530145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.530145 (E_RNA) where: Base-Base interactions energy: -211.369 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.681 local terms energy: -111.480584 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -306.225695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.225695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.225695 (E_RNA) where: Base-Base interactions energy: -195.639 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.005 local terms energy: -110.581916 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -32.804 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: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -309.811937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.811937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.811937 (E_RNA) where: Base-Base interactions energy: -208.629 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.976 local terms energy: -100.207027 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -33.011 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: 286 Temperature: 1.050000 Total energy: -289.284633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.284633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.284633 (E_RNA) where: Base-Base interactions energy: -189.632 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.843 local terms energy: -98.809628 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -295.130699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.130699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.130699 (E_RNA) where: Base-Base interactions energy: -173.585 where: short stacking energy: -101.324 Base-Backbone interact. energy: -1.145 local terms energy: -120.400738 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -272.990396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.990396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.990396 (E_RNA) where: Base-Base interactions energy: -170.260 where: short stacking energy: -100.701 Base-Backbone interact. energy: 0.590 local terms energy: -103.321201 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -248.109916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.109916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.109916 (E_RNA) where: Base-Base interactions energy: -157.831 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.470 local terms energy: -89.808931 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -124.463653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.463653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.463653 (E_RNA) where: Base-Base interactions energy: -55.829 where: short stacking energy: -45.823 Base-Backbone interact. energy: -1.107 local terms energy: -67.527171 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -131.781931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.781931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.781931 (E_RNA) where: Base-Base interactions energy: -66.456 where: short stacking energy: -47.734 Base-Backbone interact. energy: -0.525 local terms energy: -64.801106 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -4.432 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -113.084842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.084842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.084842 (E_RNA) where: Base-Base interactions energy: -55.308 where: short stacking energy: -48.070 Base-Backbone interact. energy: 0.969 local terms energy: -58.745849 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -327.357348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.357348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.357348 (E_RNA) where: Base-Base interactions energy: -219.026 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.175 local terms energy: -108.156241 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -33.916 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -322.588415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.588415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.588415 (E_RNA) where: Base-Base interactions energy: -204.513 where: short stacking energy: -120.867 Base-Backbone interact. energy: -1.250 local terms energy: -116.826292 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -305.847580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.847580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.847580 (E_RNA) where: Base-Base interactions energy: -197.583 where: short stacking energy: -115.133 Base-Backbone interact. energy: -0.318 local terms energy: -107.946853 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -292.481048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.481048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.481048 (E_RNA) where: Base-Base interactions energy: -187.942 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.141 local terms energy: -104.398281 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -280.427767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.427767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.427767 (E_RNA) where: Base-Base interactions energy: -183.922 where: short stacking energy: -99.449 Base-Backbone interact. energy: -0.057 local terms energy: -96.449025 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -25.797 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: 287 Temperature: 1.150000 Total energy: -274.705703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.705703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.705703 (E_RNA) where: Base-Base interactions energy: -178.488 where: short stacking energy: -99.673 Base-Backbone interact. energy: 0.438 local terms energy: -96.654819 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -25.476 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -239.905059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.905059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.905059 (E_RNA) where: Base-Base interactions energy: -144.126 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.162 local terms energy: -95.617315 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -131.830522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.830522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.830522 (E_RNA) where: Base-Base interactions energy: -59.929 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.134 local terms energy: -71.767585 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -114.491137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.491137 (E_RNA) where: Base-Base interactions energy: -47.203 where: short stacking energy: -47.203 Base-Backbone interact. energy: -0.180 local terms energy: -67.108372 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -8.805 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: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -124.706788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.706788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.706788 (E_RNA) where: Base-Base interactions energy: -55.190 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.232 local terms energy: -69.285545 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -321.425148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.425148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.425148 (E_RNA) where: Base-Base interactions energy: -206.548 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.914 local terms energy: -113.962647 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -324.527057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.527057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.527057 (E_RNA) where: Base-Base interactions energy: -203.877 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.627 local terms energy: -120.022566 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -288.984168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.984168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.984168 (E_RNA) where: Base-Base interactions energy: -179.993 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.986 local terms energy: -108.005490 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -300.065030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.065030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.065030 (E_RNA) where: Base-Base interactions energy: -190.712 where: short stacking energy: -111.980 Base-Backbone interact. energy: 0.006 local terms energy: -109.358865 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -29.943 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -290.365078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.365078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.365078 (E_RNA) where: Base-Base interactions energy: -192.822 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.893 local terms energy: -96.650106 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -23.576 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -282.881277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.881277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.881277 (E_RNA) where: Base-Base interactions energy: -186.832 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.872 local terms energy: -95.177031 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -23.263 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -213.249125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.249125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.249125 (E_RNA) where: Base-Base interactions energy: -127.030 where: short stacking energy: -68.200 Base-Backbone interact. energy: -1.002 local terms energy: -85.217025 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -121.106976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.106976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.106976 (E_RNA) where: Base-Base interactions energy: -46.226 where: short stacking energy: -46.226 Base-Backbone interact. energy: -0.222 local terms energy: -74.658791 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -114.443777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.443777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.443777 (E_RNA) where: Base-Base interactions energy: -45.234 where: short stacking energy: -44.233 Base-Backbone interact. energy: -2.961 local terms energy: -66.248259 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -6.250 flat angles P-C4'-P energy: -11.797 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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -109.287199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.287199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.287199 (E_RNA) where: Base-Base interactions energy: -43.382 where: short stacking energy: -40.781 Base-Backbone interact. energy: -0.052 local terms energy: -65.852855 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -3.695 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: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -318.485874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.485874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.485874 (E_RNA) where: Base-Base interactions energy: -214.048 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.232 local terms energy: -104.206368 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -318.516785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.516785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.516785 (E_RNA) where: Base-Base interactions energy: -204.497 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.906 local terms energy: -113.113940 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -30.129 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -306.671103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.671103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.671103 (E_RNA) where: Base-Base interactions energy: -203.537 where: short stacking energy: -116.757 Base-Backbone interact. energy: -2.099 local terms energy: -101.034888 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -302.950974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.950974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.950974 (E_RNA) where: Base-Base interactions energy: -193.184 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.203 local terms energy: -109.563606 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -309.721068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.721068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.721068 (E_RNA) where: Base-Base interactions energy: -198.110 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.201 local terms energy: -111.409810 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -261.486827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.486827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.486827 (E_RNA) where: Base-Base interactions energy: -166.296 where: short stacking energy: -84.142 Base-Backbone interact. energy: -0.606 local terms energy: -94.585111 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -276.352508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.352508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.352508 (E_RNA) where: Base-Base interactions energy: -180.752 where: short stacking energy: -105.465 Base-Backbone interact. energy: -0.310 local terms energy: -95.290229 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -123.695973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.695973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.695973 (E_RNA) where: Base-Base interactions energy: -54.059 where: short stacking energy: -44.660 Base-Backbone interact. energy: -1.164 local terms energy: -68.472227 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -113.530075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.530075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.530075 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -46.455 Base-Backbone interact. energy: -0.067 local terms energy: -61.036624 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -2.169 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -107.895628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.895628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.895628 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -37.096 Base-Backbone interact. energy: 0.256 local terms energy: -71.055057 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -3.871 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -326.761872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.761872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.761872 (E_RNA) where: Base-Base interactions energy: -211.649 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.717 local terms energy: -114.396136 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -332.019720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.019720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019720 (E_RNA) where: Base-Base interactions energy: -215.596 where: short stacking energy: -125.157 Base-Backbone interact. energy: -1.697 local terms energy: -114.726122 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -311.330032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.330032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.330032 (E_RNA) where: Base-Base interactions energy: -199.932 where: short stacking energy: -111.660 Base-Backbone interact. energy: -0.263 local terms energy: -111.135182 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -302.360296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.360296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.360296 (E_RNA) where: Base-Base interactions energy: -195.544 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.005 local terms energy: -106.811142 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -278.639089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.639089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639089 (E_RNA) where: Base-Base interactions energy: -179.944 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.256 local terms energy: -98.438584 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -23.461 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: 290 Temperature: 1.150000 Total energy: -224.359152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.359152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.359152 (E_RNA) where: Base-Base interactions energy: -139.218 where: short stacking energy: -76.780 Base-Backbone interact. energy: -0.838 local terms energy: -84.303855 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -278.329410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.329410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.329410 (E_RNA) where: Base-Base interactions energy: -178.271 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.250 local terms energy: -99.808127 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -139.468173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.468173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.468173 (E_RNA) where: Base-Base interactions energy: -61.956 where: short stacking energy: -53.270 Base-Backbone interact. energy: -1.249 local terms energy: -76.263017 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -126.871229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.871229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.871229 (E_RNA) where: Base-Base interactions energy: -57.763 where: short stacking energy: -51.974 Base-Backbone interact. energy: 0.037 local terms energy: -69.145258 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -111.066184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.066184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.066184 (E_RNA) where: Base-Base interactions energy: -49.553 where: short stacking energy: -49.553 Base-Backbone interact. energy: -0.104 local terms energy: -61.408869 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -318.844391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.844391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.844391 (E_RNA) where: Base-Base interactions energy: -206.634 where: short stacking energy: -113.825 Base-Backbone interact. energy: -0.680 local terms energy: -111.530737 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -312.312664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.312664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.312664 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.062 local terms energy: -114.504406 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -318.999962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.999962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.999962 (E_RNA) where: Base-Base interactions energy: -204.559 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.691 local terms energy: -113.750705 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -31.079 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -300.812377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.812377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.812377 (E_RNA) where: Base-Base interactions energy: -194.507 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.323 local terms energy: -105.981420 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -285.246142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.246142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.246142 (E_RNA) where: Base-Base interactions energy: -183.716 where: short stacking energy: -103.616 Base-Backbone interact. energy: -0.428 local terms energy: -101.102443 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -242.616714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.616714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.616714 (E_RNA) where: Base-Base interactions energy: -152.084 where: short stacking energy: -81.137 Base-Backbone interact. energy: 0.948 local terms energy: -91.481074 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -259.679739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.679739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.679739 (E_RNA) where: Base-Base interactions energy: -164.437 where: short stacking energy: -81.600 Base-Backbone interact. energy: -0.239 local terms energy: -95.003623 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -139.172196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.172196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.172196 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -58.417 Base-Backbone interact. energy: 0.111 local terms energy: -73.461724 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -10.434 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -122.375641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.375641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.375641 (E_RNA) where: Base-Base interactions energy: -55.869 where: short stacking energy: -55.869 Base-Backbone interact. energy: 0.182 local terms energy: -66.688722 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -115.115018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.115018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.115018 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -39.758 Base-Backbone interact. energy: 0.085 local terms energy: -73.374908 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -4.248 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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -313.908224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.908224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.908224 (E_RNA) where: Base-Base interactions energy: -203.936 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.062 local terms energy: -109.910239 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -27.495 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -310.282203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.282203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.282203 (E_RNA) where: Base-Base interactions energy: -196.714 where: short stacking energy: -110.822 Base-Backbone interact. energy: -1.560 local terms energy: -112.009078 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -29.399 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -317.971553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.971553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.971553 (E_RNA) where: Base-Base interactions energy: -203.725 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.607 local terms energy: -113.639084 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -303.205858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.205858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.205858 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -104.849 Base-Backbone interact. energy: 1.878 local terms energy: -117.986865 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -288.550131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.550131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.550131 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -102.511 Base-Backbone interact. energy: -1.133 local terms energy: -98.914494 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -272.624196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.624196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.624196 (E_RNA) where: Base-Base interactions energy: -176.146 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.298 local terms energy: -96.179783 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -24.155 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -230.908225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.908225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.908225 (E_RNA) where: Base-Base interactions energy: -151.886 where: short stacking energy: -65.897 Base-Backbone interact. energy: -0.527 local terms energy: -78.495288 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -130.618391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.618391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.618391 (E_RNA) where: Base-Base interactions energy: -58.837 where: short stacking energy: -58.837 Base-Backbone interact. energy: -0.118 local terms energy: -71.664171 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -14.908 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -123.578293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.578293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.578293 (E_RNA) where: Base-Base interactions energy: -47.768 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.063 local terms energy: -75.747398 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -117.876803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.876803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.876803 (E_RNA) where: Base-Base interactions energy: -57.492 where: short stacking energy: -45.319 Base-Backbone interact. energy: -0.834 local terms energy: -59.550814 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -321.898027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.898027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.898027 (E_RNA) where: Base-Base interactions energy: -211.266 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.194 local terms energy: -110.437215 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -319.858358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.858358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.858358 (E_RNA) where: Base-Base interactions energy: -208.296 where: short stacking energy: -118.297 Base-Backbone interact. energy: -1.020 local terms energy: -110.542941 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -304.944319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.944319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.944319 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -111.488 Base-Backbone interact. energy: -2.033 local terms energy: -107.803407 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -299.844973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.844973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.844973 (E_RNA) where: Base-Base interactions energy: -191.051 where: short stacking energy: -101.899 Base-Backbone interact. energy: -0.232 local terms energy: -108.561776 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -280.029810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.029810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.029810 (E_RNA) where: Base-Base interactions energy: -183.404 where: short stacking energy: -99.733 Base-Backbone interact. energy: -0.540 local terms energy: -96.086250 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -280.327490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.327490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.327490 (E_RNA) where: Base-Base interactions energy: -193.646 where: short stacking energy: -101.858 Base-Backbone interact. energy: 0.400 local terms energy: -87.081628 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -24.817 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -216.384452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.384452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.384452 (E_RNA) where: Base-Base interactions energy: -130.314 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.086 local terms energy: -85.984053 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -126.285945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.285945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.285945 (E_RNA) where: Base-Base interactions energy: -61.890 where: short stacking energy: -45.122 Base-Backbone interact. energy: 0.627 local terms energy: -65.022746 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -115.383376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.383376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.383376 (E_RNA) where: Base-Base interactions energy: -40.360 where: short stacking energy: -40.360 Base-Backbone interact. energy: -0.255 local terms energy: -74.768183 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -138.446938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.446938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.446938 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -34.615 Base-Backbone interact. energy: -0.706 local terms energy: -71.078531 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -4.419 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -325.753345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.753345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.753345 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -114.336 Base-Backbone interact. energy: -1.939 local terms energy: -107.009312 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -312.514679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.514679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.514679 (E_RNA) where: Base-Base interactions energy: -210.370 where: short stacking energy: -109.782 Base-Backbone interact. energy: -1.802 local terms energy: -100.342741 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -301.087637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.087637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.087637 (E_RNA) where: Base-Base interactions energy: -192.428 where: short stacking energy: -107.080 Base-Backbone interact. energy: -0.829 local terms energy: -107.830400 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -300.811648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.811648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.811648 (E_RNA) where: Base-Base interactions energy: -193.259 where: short stacking energy: -108.244 Base-Backbone interact. energy: -0.420 local terms energy: -107.132070 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -25.190 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -297.062618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.062618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.062618 (E_RNA) where: Base-Base interactions energy: -191.121 where: short stacking energy: -101.502 Base-Backbone interact. energy: -0.598 local terms energy: -105.343277 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -26.283 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: 294 Temperature: 1.150000 Total energy: -270.908668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.908668 (E_RNA) where: Base-Base interactions energy: -168.131 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.844 local terms energy: -101.933690 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -277.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.227438 (E_RNA) where: Base-Base interactions energy: -181.767 where: short stacking energy: -109.808 Base-Backbone interact. energy: -0.012 local terms energy: -95.448450 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -126.887175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.887175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.887175 (E_RNA) where: Base-Base interactions energy: -54.984 where: short stacking energy: -54.984 Base-Backbone interact. energy: -0.166 local terms energy: -71.737267 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -3.038 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -223.316152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.316152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.316152 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -80.393 Base-Backbone interact. energy: -0.542 local terms energy: -81.150992 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -14.995 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -114.050209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.050209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.050209 (E_RNA) where: Base-Base interactions energy: -44.868 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.313 local terms energy: -68.868923 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -325.845677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.845677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.845677 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.740 local terms energy: -112.730333 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -301.134747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.134747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.134747 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -111.186 Base-Backbone interact. energy: -0.073 local terms energy: -105.834537 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -296.915157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.915157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.915157 (E_RNA) where: Base-Base interactions energy: -199.896 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.726 local terms energy: -96.293279 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -295.231180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.231180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.231180 (E_RNA) where: Base-Base interactions energy: -193.723 where: short stacking energy: -103.937 Base-Backbone interact. energy: -0.751 local terms energy: -100.757193 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -27.095 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -299.055044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.055044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.055044 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -111.165 Base-Backbone interact. energy: -0.237 local terms energy: -100.923562 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -275.018704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.018704 (E_RNA) where: Base-Base interactions energy: -174.395 where: short stacking energy: -98.933 Base-Backbone interact. energy: -0.219 local terms energy: -100.405418 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -276.412145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.412145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.412145 (E_RNA) where: Base-Base interactions energy: -177.073 where: short stacking energy: -95.578 Base-Backbone interact. energy: -1.415 local terms energy: -97.924265 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -28.495 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -201.422549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.422549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.422549 (E_RNA) where: Base-Base interactions energy: -126.102 where: short stacking energy: -62.956 Base-Backbone interact. energy: -1.502 local terms energy: -73.818710 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -140.402422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.402422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.402422 (E_RNA) where: Base-Base interactions energy: -73.274 where: short stacking energy: -47.040 Base-Backbone interact. energy: -0.336 local terms energy: -66.792681 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -107.399452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.399452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.399452 (E_RNA) where: Base-Base interactions energy: -37.435 where: short stacking energy: -32.700 Base-Backbone interact. energy: -0.291 local terms energy: -69.674322 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -320.567348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.567348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.567348 (E_RNA) where: Base-Base interactions energy: -205.714 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.489 local terms energy: -114.364687 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -31.376 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -320.269306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.269306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.269306 (E_RNA) where: Base-Base interactions energy: -215.560 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.188 local terms energy: -104.521935 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -314.922296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.922296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.922296 (E_RNA) where: Base-Base interactions energy: -200.763 where: short stacking energy: -118.224 Base-Backbone interact. energy: -2.406 local terms energy: -111.753458 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -303.478801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.478801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.478801 (E_RNA) where: Base-Base interactions energy: -198.346 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.295 local terms energy: -104.837703 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -295.513703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.513703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.513703 (E_RNA) where: Base-Base interactions energy: -185.867 where: short stacking energy: -102.812 Base-Backbone interact. energy: -1.671 local terms energy: -107.976236 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -28.053 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -289.614664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.614664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.614664 (E_RNA) where: Base-Base interactions energy: -187.419 where: short stacking energy: -99.468 Base-Backbone interact. energy: -0.401 local terms energy: -101.794479 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -271.302220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.302220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.302220 (E_RNA) where: Base-Base interactions energy: -173.166 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.214 local terms energy: -97.922525 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -226.169576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.169576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.169576 (E_RNA) where: Base-Base interactions energy: -140.231 where: short stacking energy: -74.102 Base-Backbone interact. energy: 3.157 local terms energy: -89.095116 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -124.108005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.108005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.108005 (E_RNA) where: Base-Base interactions energy: -54.834 where: short stacking energy: -45.572 Base-Backbone interact. energy: -0.128 local terms energy: -69.145807 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -8.629 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -111.313065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.313065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.313065 (E_RNA) where: Base-Base interactions energy: -48.546 where: short stacking energy: -43.663 Base-Backbone interact. energy: -0.365 local terms energy: -62.402086 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -323.749381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.749381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.749381 (E_RNA) where: Base-Base interactions energy: -207.955 where: short stacking energy: -110.654 Base-Backbone interact. energy: -1.452 local terms energy: -114.342147 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -316.506711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.506711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.506711 (E_RNA) where: Base-Base interactions energy: -207.152 where: short stacking energy: -113.756 Base-Backbone interact. energy: -0.122 local terms energy: -109.232546 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -30.490 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -297.385103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.385103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.385103 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -108.719 Base-Backbone interact. energy: -0.905 local terms energy: -96.379004 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -286.585436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.585436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.585436 (E_RNA) where: Base-Base interactions energy: -190.728 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.005 local terms energy: -95.852700 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -291.548326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.548326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.548326 (E_RNA) where: Base-Base interactions energy: -191.179 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.626 local terms energy: -99.743808 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -30.890 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -278.504840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.504840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504840 (E_RNA) where: Base-Base interactions energy: -184.721 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.607 local terms energy: -93.176876 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -18.188 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -266.992772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.992772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.992772 (E_RNA) where: Base-Base interactions energy: -171.209 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.002 local terms energy: -95.781139 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -202.532917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.532917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.532917 (E_RNA) where: Base-Base interactions energy: -117.513 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.727 local terms energy: -84.293650 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -12.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -142.449582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.449582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.449582 (E_RNA) where: Base-Base interactions energy: -72.002 where: short stacking energy: -72.002 Base-Backbone interact. energy: -0.137 local terms energy: -70.311401 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -109.523186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.523186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.523186 (E_RNA) where: Base-Base interactions energy: -46.657 where: short stacking energy: -45.134 Base-Backbone interact. energy: -0.366 local terms energy: -62.499938 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -6.668 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -326.812790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.812790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.812790 (E_RNA) where: Base-Base interactions energy: -212.535 where: short stacking energy: -121.281 Base-Backbone interact. energy: -1.360 local terms energy: -112.917248 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -327.935606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.935606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.935606 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -119.747 Base-Backbone interact. energy: -1.266 local terms energy: -117.457372 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -33.186 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -302.498883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.498883 (E_RNA) where: Base-Base interactions energy: -191.648 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.195 local terms energy: -110.655672 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -274.810523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.810523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.810523 (E_RNA) where: Base-Base interactions energy: -177.951 where: short stacking energy: -94.504 Base-Backbone interact. energy: -0.124 local terms energy: -96.735435 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -295.244758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.244758 (E_RNA) where: Base-Base interactions energy: -188.624 where: short stacking energy: -102.220 Base-Backbone interact. energy: -0.683 local terms energy: -105.937699 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -31.314 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: 298 Temperature: 1.150000 Total energy: -285.532542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.532542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.532542 (E_RNA) where: Base-Base interactions energy: -187.839 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.002 local terms energy: -97.691878 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -264.865676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.865676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.865676 (E_RNA) where: Base-Base interactions energy: -181.271 where: short stacking energy: -98.275 Base-Backbone interact. energy: -1.360 local terms energy: -82.234642 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -218.031614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.031614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.031614 (E_RNA) where: Base-Base interactions energy: -148.760 where: short stacking energy: -81.541 Base-Backbone interact. energy: 0.431 local terms energy: -69.703218 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -133.312472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.312472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.312472 (E_RNA) where: Base-Base interactions energy: -51.193 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.083 local terms energy: -82.036579 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -108.459211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.459211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.459211 (E_RNA) where: Base-Base interactions energy: -55.102 where: short stacking energy: -37.059 Base-Backbone interact. energy: -0.045 local terms energy: -53.312773 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -319.819466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.819466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.819466 (E_RNA) where: Base-Base interactions energy: -206.098 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.969 local terms energy: -112.752859 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.632 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: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -314.886566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.886566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.886566 (E_RNA) where: Base-Base interactions energy: -195.166 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.000 local terms energy: -119.719684 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -33.959 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -307.611746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.611746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.611746 (E_RNA) where: Base-Base interactions energy: -204.034 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.202 local terms energy: -103.376339 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -295.463568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.463568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.463568 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -101.661 Base-Backbone interact. energy: -0.720 local terms energy: -105.453952 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -282.682384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.682384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.682384 (E_RNA) where: Base-Base interactions energy: -181.343 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.007 local terms energy: -101.331460 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -283.204105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.204105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.204105 (E_RNA) where: Base-Base interactions energy: -179.438 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.038 local terms energy: -103.727819 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -216.495886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.495886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.495886 (E_RNA) where: Base-Base interactions energy: -129.021 where: short stacking energy: -72.501 Base-Backbone interact. energy: 0.100 local terms energy: -87.574633 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -187.617893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.617893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.617893 (E_RNA) where: Base-Base interactions energy: -104.565 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.104 local terms energy: -82.948067 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -117.947576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.947576 (E_RNA) where: Base-Base interactions energy: -48.751 where: short stacking energy: -48.751 Base-Backbone interact. energy: -0.045 local terms energy: -69.150829 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -104.350253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.350253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.350253 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -34.695 Base-Backbone interact. energy: -0.632 local terms energy: -57.971239 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -321.526444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.526444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.526444 (E_RNA) where: Base-Base interactions energy: -203.278 where: short stacking energy: -117.760 Base-Backbone interact. energy: -1.233 local terms energy: -117.015652 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -31.065 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -304.738330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.738330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.738330 (E_RNA) where: Base-Base interactions energy: -192.850 where: short stacking energy: -104.723 Base-Backbone interact. energy: -1.300 local terms energy: -110.587788 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -300.894144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.894144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.894144 (E_RNA) where: Base-Base interactions energy: -193.943 where: short stacking energy: -106.005 Base-Backbone interact. energy: -1.453 local terms energy: -105.498682 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -27.737 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -299.466635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.466635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.466635 (E_RNA) where: Base-Base interactions energy: -186.662 where: short stacking energy: -106.555 Base-Backbone interact. energy: -0.090 local terms energy: -112.714569 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -293.169940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.169940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.169940 (E_RNA) where: Base-Base interactions energy: -192.353 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.988 local terms energy: -99.829130 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -286.525570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.525570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.525570 (E_RNA) where: Base-Base interactions energy: -180.877 where: short stacking energy: -101.283 Base-Backbone interact. energy: -1.401 local terms energy: -104.247100 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -29.754 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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -206.471421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.471421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.471421 (E_RNA) where: Base-Base interactions energy: -123.849 where: short stacking energy: -71.667 Base-Backbone interact. energy: -0.361 local terms energy: -82.261331 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -9.780 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: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -217.635982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.635982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.635982 (E_RNA) where: Base-Base interactions energy: -120.344 where: short stacking energy: -70.005 Base-Backbone interact. energy: -2.432 local terms energy: -94.860483 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -142.014282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.014282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.014282 (E_RNA) where: Base-Base interactions energy: -53.628 where: short stacking energy: -52.535 Base-Backbone interact. energy: -0.042 local terms energy: -88.344882 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -104.191283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.191283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.191283 (E_RNA) where: Base-Base interactions energy: -36.892 where: short stacking energy: -36.892 Base-Backbone interact. energy: -0.303 local terms energy: -66.995539 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -321.824216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.824216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.824216 (E_RNA) where: Base-Base interactions energy: -209.981 where: short stacking energy: -123.018 Base-Backbone interact. energy: -1.332 local terms energy: -110.511132 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -314.626963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.626963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.626963 (E_RNA) where: Base-Base interactions energy: -200.705 where: short stacking energy: -109.190 Base-Backbone interact. energy: 1.116 local terms energy: -115.037989 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -299.071669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.071669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.071669 (E_RNA) where: Base-Base interactions energy: -194.385 where: short stacking energy: -108.380 Base-Backbone interact. energy: -0.086 local terms energy: -104.600261 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -314.450398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.450398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.450398 (E_RNA) where: Base-Base interactions energy: -200.777 where: short stacking energy: -113.087 Base-Backbone interact. energy: -1.337 local terms energy: -112.336887 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -32.057 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -299.008508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.008508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.008508 (E_RNA) where: Base-Base interactions energy: -197.182 where: short stacking energy: -102.330 Base-Backbone interact. energy: -1.104 local terms energy: -100.722319 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -292.449446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.449446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.449446 (E_RNA) where: Base-Base interactions energy: -182.413 where: short stacking energy: -98.417 Base-Backbone interact. energy: 0.008 local terms energy: -110.044476 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -222.972933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.972933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.972933 (E_RNA) where: Base-Base interactions energy: -133.943 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.139 local terms energy: -88.890260 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -13.724 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -219.342361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.342361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.342361 (E_RNA) where: Base-Base interactions energy: -137.794 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.439 local terms energy: -81.109899 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -11.054 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -132.049509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.049509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.049509 (E_RNA) where: Base-Base interactions energy: -62.549 where: short stacking energy: -49.839 Base-Backbone interact. energy: 0.028 local terms energy: -69.527772 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -125.834151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.834151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.834151 (E_RNA) where: Base-Base interactions energy: -60.990 where: short stacking energy: -59.785 Base-Backbone interact. energy: 0.543 local terms energy: -65.386675 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -7.669 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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -315.202200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.202200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.202200 (E_RNA) where: Base-Base interactions energy: -204.221 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.648 local terms energy: -110.333804 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -302.212703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.212703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.212703 (E_RNA) where: Base-Base interactions energy: -198.961 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.419 local terms energy: -102.831902 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.390 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: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -298.345409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.345409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.345409 (E_RNA) where: Base-Base interactions energy: -194.899 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.634 local terms energy: -102.811977 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -32.042 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -286.976425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.976425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.976425 (E_RNA) where: Base-Base interactions energy: -188.312 where: short stacking energy: -95.457 Base-Backbone interact. energy: -1.335 local terms energy: -97.328781 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -270.840447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.840447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.840447 (E_RNA) where: Base-Base interactions energy: -167.345 where: short stacking energy: -100.069 Base-Backbone interact. energy: -1.847 local terms energy: -101.648554 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -290.658921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.658921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.658921 (E_RNA) where: Base-Base interactions energy: -197.032 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.851 local terms energy: -92.775380 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -226.253919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.253919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.253919 (E_RNA) where: Base-Base interactions energy: -138.346 where: short stacking energy: -83.794 Base-Backbone interact. energy: -2.285 local terms energy: -85.623617 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -201.202974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.202974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.202974 (E_RNA) where: Base-Base interactions energy: -125.979 where: short stacking energy: -76.105 Base-Backbone interact. energy: 1.060 local terms energy: -76.284050 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -123.678085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.678085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.678085 (E_RNA) where: Base-Base interactions energy: -54.125 where: short stacking energy: -49.459 Base-Backbone interact. energy: -0.135 local terms energy: -69.418723 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -120.491167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.491167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.491167 (E_RNA) where: Base-Base interactions energy: -57.687 where: short stacking energy: -48.482 Base-Backbone interact. energy: -1.564 local terms energy: -61.240289 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -10.942 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: -320.540482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.540482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.540482 (E_RNA) where: Base-Base interactions energy: -208.404 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.087 local terms energy: -112.050007 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -31.440 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -314.969592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.969592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.969592 (E_RNA) where: Base-Base interactions energy: -201.780 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.073 local terms energy: -113.116873 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -306.782809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.782809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.782809 (E_RNA) where: Base-Base interactions energy: -202.697 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.461 local terms energy: -103.625234 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -302.266078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.266078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.266078 (E_RNA) where: Base-Base interactions energy: -191.212 where: short stacking energy: -102.175 Base-Backbone interact. energy: -0.906 local terms energy: -110.147873 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -30.373 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -271.931639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.931639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.931639 (E_RNA) where: Base-Base interactions energy: -178.137 where: short stacking energy: -95.508 Base-Backbone interact. energy: -1.144 local terms energy: -92.650356 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -285.448397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.448397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.448397 (E_RNA) where: Base-Base interactions energy: -187.655 where: short stacking energy: -101.058 Base-Backbone interact. energy: -1.512 local terms energy: -96.281458 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -221.912312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.912312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.912312 (E_RNA) where: Base-Base interactions energy: -137.424 where: short stacking energy: -85.604 Base-Backbone interact. energy: -1.374 local terms energy: -83.114764 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.513 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -187.955586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.955586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.955586 (E_RNA) where: Base-Base interactions energy: -108.454 where: short stacking energy: -60.126 Base-Backbone interact. energy: -0.420 local terms energy: -79.081068 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -118.191009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.191009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.191009 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -47.589 Base-Backbone interact. energy: -0.919 local terms energy: -66.908249 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -16.210 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: 303 Temperature: 1.350000 Total energy: -107.530735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.530735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.530735 (E_RNA) where: Base-Base interactions energy: -40.330 where: short stacking energy: -33.179 Base-Backbone interact. energy: -1.747 local terms energy: -65.453868 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: 2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -310.283904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.283904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.283904 (E_RNA) where: Base-Base interactions energy: -197.512 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.239 local terms energy: -112.533291 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -316.021814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.021814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.021814 (E_RNA) where: Base-Base interactions energy: -207.303 where: short stacking energy: -121.574 Base-Backbone interact. energy: -1.312 local terms energy: -107.406802 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -302.063738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.063738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.063738 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -106.343 Base-Backbone interact. energy: -0.418 local terms energy: -100.504543 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -314.132231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.132231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.132231 (E_RNA) where: Base-Base interactions energy: -212.922 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.209 local terms energy: -101.001618 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -285.095459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.095459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.095459 (E_RNA) where: Base-Base interactions energy: -182.302 where: short stacking energy: -98.612 Base-Backbone interact. energy: -1.227 local terms energy: -101.566258 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -282.476467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.476467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.476467 (E_RNA) where: Base-Base interactions energy: -184.850 where: short stacking energy: -99.283 Base-Backbone interact. energy: -1.095 local terms energy: -96.530884 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -209.682279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.682279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.682279 (E_RNA) where: Base-Base interactions energy: -123.745 where: short stacking energy: -76.341 Base-Backbone interact. energy: 0.093 local terms energy: -86.030025 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -16.476 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -212.408262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.408262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.408262 (E_RNA) where: Base-Base interactions energy: -130.677 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.297 local terms energy: -81.434468 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -16.776 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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -119.877940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.877940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.877940 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -46.305 Base-Backbone interact. energy: -0.084 local terms energy: -73.488848 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -7.103 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -114.584224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.584224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.584224 (E_RNA) where: Base-Base interactions energy: -55.157 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.163 local terms energy: -59.265048 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -321.697440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.697440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.697440 (E_RNA) where: Base-Base interactions energy: -210.276 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.001 local terms energy: -111.420931 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -31.048 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -310.764875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.764875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.764875 (E_RNA) where: Base-Base interactions energy: -208.451 where: short stacking energy: -112.929 Base-Backbone interact. energy: -0.326 local terms energy: -101.987419 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -314.260646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.260646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.260646 (E_RNA) where: Base-Base interactions energy: -201.054 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.117 local terms energy: -113.089711 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -29.956 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: 305 Temperature: 1.050000 Total energy: -309.725135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.725135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.725135 (E_RNA) where: Base-Base interactions energy: -203.627 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.003 local terms energy: -106.095382 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -28.213 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -276.073189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.073189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.073189 (E_RNA) where: Base-Base interactions energy: -178.154 where: short stacking energy: -97.567 Base-Backbone interact. energy: -0.091 local terms energy: -97.827624 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -284.685711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.685711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.685711 (E_RNA) where: Base-Base interactions energy: -190.251 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.301 local terms energy: -94.133972 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -197.531855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.531855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.531855 (E_RNA) where: Base-Base interactions energy: -122.410 where: short stacking energy: -66.123 Base-Backbone interact. energy: -1.337 local terms energy: -73.784707 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -9.474 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -228.475501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.475501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475501 (E_RNA) where: Base-Base interactions energy: -136.658 where: short stacking energy: -78.544 Base-Backbone interact. energy: -1.593 local terms energy: -90.224785 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -118.822284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.822284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.822284 (E_RNA) where: Base-Base interactions energy: -52.433 where: short stacking energy: -46.933 Base-Backbone interact. energy: -0.306 local terms energy: -66.082915 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -6.704 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -109.651618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.651618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.651618 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.187 local terms energy: -70.943964 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -314.197618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.197618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.197618 (E_RNA) where: Base-Base interactions energy: -208.311 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.002 local terms energy: -105.884326 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -318.536563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.536563 (E_RNA) where: Base-Base interactions energy: -203.877 where: short stacking energy: -117.575 Base-Backbone interact. energy: -1.073 local terms energy: -113.586941 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -303.337171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.337171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.337171 (E_RNA) where: Base-Base interactions energy: -196.469 where: short stacking energy: -109.970 Base-Backbone interact. energy: -1.046 local terms energy: -105.822797 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -31.336 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -302.461804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.461804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.461804 (E_RNA) where: Base-Base interactions energy: -195.498 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.369 local terms energy: -106.594237 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -284.724763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.724763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.724763 (E_RNA) where: Base-Base interactions energy: -185.669 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.085 local terms energy: -98.970185 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -23.870 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -282.090307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.090307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.090307 (E_RNA) where: Base-Base interactions energy: -181.815 where: short stacking energy: -88.895 Base-Backbone interact. energy: 0.090 local terms energy: -100.364385 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -25.290 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -245.984669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.984669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.984669 (E_RNA) where: Base-Base interactions energy: -163.288 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.219 local terms energy: -82.477762 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -181.279130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.279130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.279130 (E_RNA) where: Base-Base interactions energy: -112.557 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.148 local terms energy: -68.573960 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -115.108306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.108306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.108306 (E_RNA) where: Base-Base interactions energy: -59.294 where: short stacking energy: -37.425 Base-Backbone interact. energy: -0.383 local terms energy: -55.431107 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -105.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274932 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -44.320 Base-Backbone interact. energy: -0.594 local terms energy: -59.997279 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -319.636306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.636306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.636306 (E_RNA) where: Base-Base interactions energy: -214.987 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.176 local terms energy: -104.473793 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -325.050123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.050123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.050123 (E_RNA) where: Base-Base interactions energy: -215.133 where: short stacking energy: -117.702 Base-Backbone interact. energy: -1.048 local terms energy: -108.869062 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -313.999080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.999080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.999080 (E_RNA) where: Base-Base interactions energy: -205.956 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.050 local terms energy: -107.992547 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -297.235289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.235289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.235289 (E_RNA) where: Base-Base interactions energy: -202.296 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.348 local terms energy: -94.591098 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -291.771819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.771819 (E_RNA) where: Base-Base interactions energy: -192.355 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.478 local terms energy: -98.938155 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -265.388674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.388674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.388674 (E_RNA) where: Base-Base interactions energy: -170.550 where: short stacking energy: -79.635 Base-Backbone interact. energy: -0.564 local terms energy: -94.275042 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -218.984160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.984160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.984160 (E_RNA) where: Base-Base interactions energy: -122.420 where: short stacking energy: -72.279 Base-Backbone interact. energy: -1.026 local terms energy: -95.538418 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -17.903 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: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -135.119299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.119299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.119299 (E_RNA) where: Base-Base interactions energy: -67.007 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.475 local terms energy: -67.637514 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -119.355654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.355654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.355654 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -41.277 Base-Backbone interact. energy: -0.199 local terms energy: -68.920754 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -118.372935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.372935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.372935 (E_RNA) where: Base-Base interactions energy: -50.322 where: short stacking energy: -50.322 Base-Backbone interact. energy: 1.236 local terms energy: -69.287671 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -319.709815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.709815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.709815 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.689 local terms energy: -111.833470 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -318.722911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.722911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.722911 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.006 local terms energy: -104.116575 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -312.405682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.405682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.405682 (E_RNA) where: Base-Base interactions energy: -204.669 where: short stacking energy: -116.618 Base-Backbone interact. energy: -0.019 local terms energy: -107.717993 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -297.160826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.160826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.160826 (E_RNA) where: Base-Base interactions energy: -190.152 where: short stacking energy: -104.671 Base-Backbone interact. energy: -1.466 local terms energy: -105.542723 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -262.648702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.648702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.648702 (E_RNA) where: Base-Base interactions energy: -161.776 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.810 local terms energy: -100.063618 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -277.439787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.439787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.439787 (E_RNA) where: Base-Base interactions energy: -183.202 where: short stacking energy: -96.460 Base-Backbone interact. energy: -0.755 local terms energy: -93.483246 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -219.474147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.474147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.474147 (E_RNA) where: Base-Base interactions energy: -130.145 where: short stacking energy: -86.734 Base-Backbone interact. energy: -0.163 local terms energy: -89.166142 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -143.497456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.497456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.497456 (E_RNA) where: Base-Base interactions energy: -78.733 where: short stacking energy: -53.101 Base-Backbone interact. energy: -1.438 local terms energy: -63.326386 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -5.557 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -130.929892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.929892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.929892 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -59.430 Base-Backbone interact. energy: -1.230 local terms energy: -69.022063 where: bonds (distance) C4'-P energy: -4.099 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -9.837 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -120.503935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.503935 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -55.689 Base-Backbone interact. energy: 1.053 local terms energy: -57.884875 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -9.826 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -313.134959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.134959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134959 (E_RNA) where: Base-Base interactions energy: -203.778 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.173 local terms energy: -109.184241 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -30.415 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -318.551403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.551403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.551403 (E_RNA) where: Base-Base interactions energy: -206.182 where: short stacking energy: -119.243 Base-Backbone interact. energy: -0.521 local terms energy: -111.848834 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -308.469840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.469840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.469840 (E_RNA) where: Base-Base interactions energy: -202.939 where: short stacking energy: -122.771 Base-Backbone interact. energy: -0.595 local terms energy: -104.935015 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -30.793 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -300.865109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.865109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.865109 (E_RNA) where: Base-Base interactions energy: -192.626 where: short stacking energy: -108.059 Base-Backbone interact. energy: -1.243 local terms energy: -106.995851 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -298.189065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.189065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.189065 (E_RNA) where: Base-Base interactions energy: -195.551 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.867 local terms energy: -101.771089 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -29.177 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -246.797039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.797039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.797039 (E_RNA) where: Base-Base interactions energy: -157.237 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.778 local terms energy: -88.782612 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -219.085745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.085745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.085745 (E_RNA) where: Base-Base interactions energy: -131.167 where: short stacking energy: -76.799 Base-Backbone interact. energy: -1.161 local terms energy: -86.757633 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -12.531 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -141.276688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.276688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.276688 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -48.760 Base-Backbone interact. energy: 1.469 local terms energy: -72.029436 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -117.922747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.922747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.922747 (E_RNA) where: Base-Base interactions energy: -42.293 where: short stacking energy: -40.315 Base-Backbone interact. energy: -0.328 local terms energy: -75.301336 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -13.488 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -114.580731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.580731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.580731 (E_RNA) where: Base-Base interactions energy: -57.140 where: short stacking energy: -45.626 Base-Backbone interact. energy: 0.430 local terms energy: -57.870289 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -320.889184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.889184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.889184 (E_RNA) where: Base-Base interactions energy: -205.313 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.327 local terms energy: -115.249276 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -31.090 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -308.125157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.125157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.125157 (E_RNA) where: Base-Base interactions energy: -205.104 where: short stacking energy: -101.043 Base-Backbone interact. energy: -1.022 local terms energy: -101.998694 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -310.949569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.949569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.949569 (E_RNA) where: Base-Base interactions energy: -204.646 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.361 local terms energy: -105.942526 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -29.390 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -304.599961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.599961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.599961 (E_RNA) where: Base-Base interactions energy: -193.543 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.243 local terms energy: -110.814815 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -30.005 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: 310 Temperature: 1.100000 Total energy: -305.775970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.775970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.775970 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -116.851 Base-Backbone interact. energy: -1.451 local terms energy: -112.221210 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -221.673907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.673907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.673907 (E_RNA) where: Base-Base interactions energy: -136.305 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.180 local terms energy: -85.189010 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -211.633390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.633390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.633390 (E_RNA) where: Base-Base interactions energy: -130.393 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.831 local terms energy: -80.409818 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -138.501331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.501331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.501331 (E_RNA) where: Base-Base interactions energy: -70.130 where: short stacking energy: -69.930 Base-Backbone interact. energy: -0.142 local terms energy: -68.228931 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -122.369404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.369404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.369404 (E_RNA) where: Base-Base interactions energy: -58.464 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.578 local terms energy: -63.327753 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -3.273 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: 310 Temperature: 1.350000 Total energy: -117.153636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.153636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.153636 (E_RNA) where: Base-Base interactions energy: -54.883 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.513 local terms energy: -61.757449 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -310.966211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.966211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.966211 (E_RNA) where: Base-Base interactions energy: -197.382 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.240 local terms energy: -113.344164 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -308.401651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.401651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.401651 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.343 local terms energy: -105.936675 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -314.806506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.806506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.806506 (E_RNA) where: Base-Base interactions energy: -201.366 where: short stacking energy: -116.636 Base-Backbone interact. energy: -0.003 local terms energy: -113.437912 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -299.823167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.823167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.823167 (E_RNA) where: Base-Base interactions energy: -187.256 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.583 local terms energy: -111.984060 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -300.152230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.152230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.152230 (E_RNA) where: Base-Base interactions energy: -192.392 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.042 local terms energy: -107.717595 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -275.416179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.416179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.416179 (E_RNA) where: Base-Base interactions energy: -189.609 where: short stacking energy: -98.986 Base-Backbone interact. energy: -1.192 local terms energy: -84.614875 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -17.602 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: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -257.460808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.460808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.460808 (E_RNA) where: Base-Base interactions energy: -157.791 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.079 local terms energy: -99.591263 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -115.043104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.043104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.043104 (E_RNA) where: Base-Base interactions energy: -50.130 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.087 local terms energy: -64.826887 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -104.101797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.101797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.101797 (E_RNA) where: Base-Base interactions energy: -47.864 where: short stacking energy: -45.032 Base-Backbone interact. energy: -0.415 local terms energy: -55.823009 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -108.486088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.486088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.486088 (E_RNA) where: Base-Base interactions energy: -45.198 where: short stacking energy: -36.691 Base-Backbone interact. energy: -0.782 local terms energy: -62.506434 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: 4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -318.987361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.987361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.987361 (E_RNA) where: Base-Base interactions energy: -207.569 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.002 local terms energy: -111.416050 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -30.809 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -300.918988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.918988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.918988 (E_RNA) where: Base-Base interactions energy: -195.814 where: short stacking energy: -113.147 Base-Backbone interact. energy: -0.015 local terms energy: -105.089771 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -308.747239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.747239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.747239 (E_RNA) where: Base-Base interactions energy: -197.644 where: short stacking energy: -112.984 Base-Backbone interact. energy: 0.043 local terms energy: -111.146563 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -300.933606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.933606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.933606 (E_RNA) where: Base-Base interactions energy: -199.049 where: short stacking energy: -109.315 Base-Backbone interact. energy: -1.304 local terms energy: -100.580531 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -285.047709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.047709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.047709 (E_RNA) where: Base-Base interactions energy: -185.888 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.080 local terms energy: -99.080115 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -294.039568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.039568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.039568 (E_RNA) where: Base-Base interactions energy: -198.594 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.632 local terms energy: -94.813388 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -29.467 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -190.706959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.706959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.706959 (E_RNA) where: Base-Base interactions energy: -113.241 where: short stacking energy: -61.836 Base-Backbone interact. energy: -0.019 local terms energy: -77.447091 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -8.126 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -120.954639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.954639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.954639 (E_RNA) where: Base-Base interactions energy: -48.339 where: short stacking energy: -44.836 Base-Backbone interact. energy: -0.311 local terms energy: -72.304739 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -118.142040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.142040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.142040 (E_RNA) where: Base-Base interactions energy: -43.927 where: short stacking energy: -38.227 Base-Backbone interact. energy: 0.521 local terms energy: -74.736307 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -3.456 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -106.341200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.341200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.341200 (E_RNA) where: Base-Base interactions energy: -50.084 where: short stacking energy: -33.731 Base-Backbone interact. energy: -0.154 local terms energy: -56.102598 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -12.763 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -327.313867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.313867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.313867 (E_RNA) where: Base-Base interactions energy: -211.015 where: short stacking energy: -125.974 Base-Backbone interact. energy: -2.570 local terms energy: -113.728690 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -298.825930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.825930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.825930 (E_RNA) where: Base-Base interactions energy: -195.240 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.025 local terms energy: -103.560459 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -306.293590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.293590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.293590 (E_RNA) where: Base-Base interactions energy: -199.190 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.424 local terms energy: -106.679173 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -299.470064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.470064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.470064 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.320 local terms energy: -107.638509 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -284.039824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.039824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.039824 (E_RNA) where: Base-Base interactions energy: -191.315 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.622 local terms energy: -92.102330 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -290.356154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.356154 (E_RNA) where: Base-Base interactions energy: -194.346 where: short stacking energy: -101.723 Base-Backbone interact. energy: -1.094 local terms energy: -94.916949 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -24.565 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -201.737393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.737393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.737393 (E_RNA) where: Base-Base interactions energy: -115.898 where: short stacking energy: -61.794 Base-Backbone interact. energy: -0.255 local terms energy: -85.583808 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -14.656 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -125.610429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.610429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.610429 (E_RNA) where: Base-Base interactions energy: -51.912 where: short stacking energy: -51.912 Base-Backbone interact. energy: 0.921 local terms energy: -74.619926 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -5.034 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -115.997204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.997204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.997204 (E_RNA) where: Base-Base interactions energy: -43.867 where: short stacking energy: -39.875 Base-Backbone interact. energy: -0.172 local terms energy: -71.958589 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -110.984862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.984862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.984862 (E_RNA) where: Base-Base interactions energy: -47.645 where: short stacking energy: -39.797 Base-Backbone interact. energy: -0.144 local terms energy: -63.195547 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -12.470 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -315.085381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.085381 (E_RNA) where: Base-Base interactions energy: -204.414 where: short stacking energy: -116.024 Base-Backbone interact. energy: -0.651 local terms energy: -110.020157 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -29.456 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -313.618063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.618063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.618063 (E_RNA) where: Base-Base interactions energy: -209.764 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.719 local terms energy: -103.134884 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -25.584 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -308.117998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.117998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.117998 (E_RNA) where: Base-Base interactions energy: -202.785 where: short stacking energy: -113.835 Base-Backbone interact. energy: -1.027 local terms energy: -104.305882 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -300.565951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.565951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.565951 (E_RNA) where: Base-Base interactions energy: -201.035 where: short stacking energy: -119.092 Base-Backbone interact. energy: 3.188 local terms energy: -102.719098 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -288.072758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.072758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.072758 (E_RNA) where: Base-Base interactions energy: -184.902 where: short stacking energy: -101.844 Base-Backbone interact. energy: -1.241 local terms energy: -101.929840 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -281.851519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.851519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.851519 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.639 local terms energy: -91.351327 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -222.453349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.453349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.453349 (E_RNA) where: Base-Base interactions energy: -146.582 where: short stacking energy: -86.211 Base-Backbone interact. energy: -0.308 local terms energy: -75.563119 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -16.427 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: 314 Temperature: 1.250000 Total energy: -122.017756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.017756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.017756 (E_RNA) where: Base-Base interactions energy: -45.278 where: short stacking energy: -45.278 Base-Backbone interact. energy: 0.156 local terms energy: -76.896072 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -116.234782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.234782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.234782 (E_RNA) where: Base-Base interactions energy: -46.329 where: short stacking energy: -43.722 Base-Backbone interact. energy: -1.432 local terms energy: -68.473384 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -108.218007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.218007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.218007 (E_RNA) where: Base-Base interactions energy: -45.345 where: short stacking energy: -41.840 Base-Backbone interact. energy: -1.309 local terms energy: -61.564446 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -316.227857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.227857 (E_RNA) where: Base-Base interactions energy: -206.330 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.042 local terms energy: -109.855825 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -316.531396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.531396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.531396 (E_RNA) where: Base-Base interactions energy: -201.491 where: short stacking energy: -116.683 Base-Backbone interact. energy: -0.456 local terms energy: -114.584926 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -29.303 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: 315 Temperature: 1.000000 Total energy: -313.904559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.904559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.904559 (E_RNA) where: Base-Base interactions energy: -206.403 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.473 local terms energy: -107.027922 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -310.319786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.319786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.319786 (E_RNA) where: Base-Base interactions energy: -201.333 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.862 local terms energy: -108.125361 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -295.209965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.209965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.209965 (E_RNA) where: Base-Base interactions energy: -189.727 where: short stacking energy: -99.190 Base-Backbone interact. energy: 0.151 local terms energy: -105.633682 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -236.280314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.280314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.280314 (E_RNA) where: Base-Base interactions energy: -149.095 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.745 local terms energy: -86.440834 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -18.182 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -272.925022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.925022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.925022 (E_RNA) where: Base-Base interactions energy: -173.962 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.082 local terms energy: -98.880772 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -24.849 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -144.494872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.494872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.494872 (E_RNA) where: Base-Base interactions energy: -64.212 where: short stacking energy: -52.175 Base-Backbone interact. energy: -0.135 local terms energy: -80.148511 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -124.251736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.251736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.251736 (E_RNA) where: Base-Base interactions energy: -47.735 where: short stacking energy: -47.735 Base-Backbone interact. energy: 0.146 local terms energy: -76.663218 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -130.645761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.645761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.645761 (E_RNA) where: Base-Base interactions energy: -54.835 where: short stacking energy: -54.586 Base-Backbone interact. energy: -0.220 local terms energy: -75.590687 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -319.476356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.476356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.476356 (E_RNA) where: Base-Base interactions energy: -207.892 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.004 local terms energy: -111.580668 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -312.074268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.074268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.074268 (E_RNA) where: Base-Base interactions energy: -202.792 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.172 local terms energy: -109.109685 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -323.909227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.909227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.909227 (E_RNA) where: Base-Base interactions energy: -207.194 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.793 local terms energy: -115.922534 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -29.047 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -302.869822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.869822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.869822 (E_RNA) where: Base-Base interactions energy: -193.599 where: short stacking energy: -105.717 Base-Backbone interact. energy: 0.117 local terms energy: -109.387114 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -283.438437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.438437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.438437 (E_RNA) where: Base-Base interactions energy: -181.978 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.500 local terms energy: -100.960540 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -239.114580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.114580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.114580 (E_RNA) where: Base-Base interactions energy: -159.832 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.095 local terms energy: -79.188126 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -9.857 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -283.872068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.872068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.872068 (E_RNA) where: Base-Base interactions energy: -187.348 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.088 local terms energy: -96.435448 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -136.370330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.370330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.370330 (E_RNA) where: Base-Base interactions energy: -60.908 where: short stacking energy: -60.580 Base-Backbone interact. energy: -0.477 local terms energy: -74.985229 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -111.782092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.782092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.782092 (E_RNA) where: Base-Base interactions energy: -36.519 where: short stacking energy: -30.575 Base-Backbone interact. energy: -1.389 local terms energy: -73.873999 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -117.722976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.722976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.722976 (E_RNA) where: Base-Base interactions energy: -50.350 where: short stacking energy: -50.350 Base-Backbone interact. energy: -0.298 local terms energy: -67.075165 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -325.723861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.723861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.723861 (E_RNA) where: Base-Base interactions energy: -213.549 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.042 local terms energy: -112.132924 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -323.296685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.296685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.296685 (E_RNA) where: Base-Base interactions energy: -212.463 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.158 local terms energy: -110.675639 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -302.668528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.668528 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -107.831 Base-Backbone interact. energy: -0.022 local terms energy: -107.147938 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -307.402122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.402122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.402122 (E_RNA) where: Base-Base interactions energy: -197.156 where: short stacking energy: -108.633 Base-Backbone interact. energy: 0.207 local terms energy: -110.453231 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -286.182101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.182101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.182101 (E_RNA) where: Base-Base interactions energy: -186.985 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.400 local terms energy: -98.796716 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -27.257 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -274.173497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.173497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.173497 (E_RNA) where: Base-Base interactions energy: -181.262 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.330 local terms energy: -92.580718 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -242.085812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.085812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.085812 (E_RNA) where: Base-Base interactions energy: -152.900 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.550 local terms energy: -88.636294 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -120.203840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.203840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.203840 (E_RNA) where: Base-Base interactions energy: -53.018 where: short stacking energy: -48.130 Base-Backbone interact. energy: 0.674 local terms energy: -67.860083 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.680 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -121.969812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.969812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.969812 (E_RNA) where: Base-Base interactions energy: -53.843 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.175 local terms energy: -67.952008 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -105.408530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.408530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.408530 (E_RNA) where: Base-Base interactions energy: -36.203 where: short stacking energy: -35.031 Base-Backbone interact. energy: 0.177 local terms energy: -69.382554 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -11.757 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -330.043138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.043138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.043138 (E_RNA) where: Base-Base interactions energy: -222.213 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.234 local terms energy: -107.595413 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -29.731 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -319.972357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.972357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.972357 (E_RNA) where: Base-Base interactions energy: -210.724 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.721 local terms energy: -108.527383 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -297.434623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.434623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.434623 (E_RNA) where: Base-Base interactions energy: -196.911 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.691 local terms energy: -99.832275 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -313.981153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.981153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.981153 (E_RNA) where: Base-Base interactions energy: -204.971 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.569 local terms energy: -108.441529 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -29.509 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -283.776044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.776044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.776044 (E_RNA) where: Base-Base interactions energy: -189.793 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.896 local terms energy: -93.087405 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -23.683 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -265.930422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.930422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.930422 (E_RNA) where: Base-Base interactions energy: -167.614 where: short stacking energy: -90.712 Base-Backbone interact. energy: 0.641 local terms energy: -98.957829 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -243.478225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.478225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.478225 (E_RNA) where: Base-Base interactions energy: -158.910 where: short stacking energy: -84.696 Base-Backbone interact. energy: -1.128 local terms energy: -83.439835 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -18.532 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: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -109.476553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.476553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.476553 (E_RNA) where: Base-Base interactions energy: -48.357 where: short stacking energy: -42.954 Base-Backbone interact. energy: -1.349 local terms energy: -59.770929 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -119.276011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.276011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.276011 (E_RNA) where: Base-Base interactions energy: -61.953 where: short stacking energy: -61.641 Base-Backbone interact. energy: 0.474 local terms energy: -57.797587 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -113.066120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.066120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.066120 (E_RNA) where: Base-Base interactions energy: -53.058 where: short stacking energy: -31.703 Base-Backbone interact. energy: 1.476 local terms energy: -61.483717 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -9.539 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -325.925824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.925824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.925824 (E_RNA) where: Base-Base interactions energy: -217.766 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.280 local terms energy: -107.879939 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -30.036 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -323.133046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.133046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.133046 (E_RNA) where: Base-Base interactions energy: -214.052 where: short stacking energy: -112.014 Base-Backbone interact. energy: -1.149 local terms energy: -107.932166 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -301.993488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.993488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.993488 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -107.718 Base-Backbone interact. energy: -0.030 local terms energy: -110.586933 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -31.160 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -298.111382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.111382 (E_RNA) where: Base-Base interactions energy: -189.138 where: short stacking energy: -102.375 Base-Backbone interact. energy: -0.302 local terms energy: -108.671241 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -287.579059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.579059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.579059 (E_RNA) where: Base-Base interactions energy: -186.698 where: short stacking energy: -102.110 Base-Backbone interact. energy: -1.486 local terms energy: -99.394417 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -283.283656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.283656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.283656 (E_RNA) where: Base-Base interactions energy: -188.347 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.307 local terms energy: -94.629105 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -24.592 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -242.152766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.152766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.152766 (E_RNA) where: Base-Base interactions energy: -152.204 where: short stacking energy: -87.434 Base-Backbone interact. energy: -0.242 local terms energy: -89.706577 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -121.043455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.043455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.043455 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -40.766 Base-Backbone interact. energy: -0.343 local terms energy: -77.295518 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -140.774406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.774406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.774406 (E_RNA) where: Base-Base interactions energy: -65.362 where: short stacking energy: -63.546 Base-Backbone interact. energy: -0.943 local terms energy: -74.468953 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -7.837 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -126.615570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.615570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.615570 (E_RNA) where: Base-Base interactions energy: -56.873 where: short stacking energy: -56.748 Base-Backbone interact. energy: 0.623 local terms energy: -70.366235 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -10.399 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -329.738332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.738332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.738332 (E_RNA) where: Base-Base interactions energy: -215.497 where: short stacking energy: -123.860 Base-Backbone interact. energy: -1.632 local terms energy: -112.609233 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -35.239 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -326.222959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.222959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.222959 (E_RNA) where: Base-Base interactions energy: -214.502 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.856 local terms energy: -110.864619 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -32.972 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -309.221811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.221811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.221811 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.166 local terms energy: -104.889664 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.703 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -297.679607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.679607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.679607 (E_RNA) where: Base-Base interactions energy: -194.939 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.563 local terms energy: -102.176987 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -288.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.764515 (E_RNA) where: Base-Base interactions energy: -189.874 where: short stacking energy: -111.242 Base-Backbone interact. energy: 0.083 local terms energy: -98.973272 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -291.967869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.967869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.967869 (E_RNA) where: Base-Base interactions energy: -192.469 where: short stacking energy: -105.099 Base-Backbone interact. energy: 0.425 local terms energy: -99.924105 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -233.827622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.827622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.827622 (E_RNA) where: Base-Base interactions energy: -147.872 where: short stacking energy: -87.592 Base-Backbone interact. energy: 2.154 local terms energy: -88.109806 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -127.981569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.981569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.981569 (E_RNA) where: Base-Base interactions energy: -59.494 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.085 local terms energy: -68.401734 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -125.140996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.140996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.140996 (E_RNA) where: Base-Base interactions energy: -64.899 where: short stacking energy: -53.114 Base-Backbone interact. energy: 4.041 local terms energy: -64.283496 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -12.190 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -120.126248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.126248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.126248 (E_RNA) where: Base-Base interactions energy: -61.391 where: short stacking energy: -31.836 Base-Backbone interact. energy: 4.232 local terms energy: -62.967534 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -328.134798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.134798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.134798 (E_RNA) where: Base-Base interactions energy: -215.970 where: short stacking energy: -121.351 Base-Backbone interact. energy: -1.379 local terms energy: -110.786624 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -32.022 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -310.112397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.112397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.112397 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -114.605 Base-Backbone interact. energy: -1.203 local terms energy: -105.312744 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -308.890463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.890463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.890463 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -112.721 Base-Backbone interact. energy: -0.041 local terms energy: -108.882061 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -31.498 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -306.549841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.549841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.549841 (E_RNA) where: Base-Base interactions energy: -204.761 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.468 local terms energy: -101.320812 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -292.739218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.739218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.739218 (E_RNA) where: Base-Base interactions energy: -197.420 where: short stacking energy: -103.270 Base-Backbone interact. energy: -0.875 local terms energy: -94.443927 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -277.689575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.689575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.689575 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.845 local terms energy: -91.945098 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -240.279260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.279260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.279260 (E_RNA) where: Base-Base interactions energy: -143.764 where: short stacking energy: -80.029 Base-Backbone interact. energy: -3.148 local terms energy: -93.366709 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -130.531408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.531408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.531408 (E_RNA) where: Base-Base interactions energy: -59.782 where: short stacking energy: -58.056 Base-Backbone interact. energy: 0.138 local terms energy: -70.887227 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -9.949 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -116.199501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.199501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.199501 (E_RNA) where: Base-Base interactions energy: -49.073 where: short stacking energy: -46.307 Base-Backbone interact. energy: 0.593 local terms energy: -67.719928 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -11.799 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: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -133.373954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.373954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.373954 (E_RNA) where: Base-Base interactions energy: -53.102 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.136 local terms energy: -80.135878 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -329.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.118504 (E_RNA) where: Base-Base interactions energy: -214.460 where: short stacking energy: -119.930 Base-Backbone interact. energy: 0.192 local terms energy: -114.850636 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -306.400834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.400834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.400834 (E_RNA) where: Base-Base interactions energy: -200.856 where: short stacking energy: -108.911 Base-Backbone interact. energy: -0.224 local terms energy: -105.320344 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -27.800 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -328.766617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.766617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.766617 (E_RNA) where: Base-Base interactions energy: -215.576 where: short stacking energy: -123.880 Base-Backbone interact. energy: -1.093 local terms energy: -112.097936 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -33.531 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -314.525427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.525427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.525427 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.072 local terms energy: -114.333956 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -292.499268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.499268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.499268 (E_RNA) where: Base-Base interactions energy: -190.180 where: short stacking energy: -103.224 Base-Backbone interact. energy: 1.394 local terms energy: -103.712872 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -279.437282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.437282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.437282 (E_RNA) where: Base-Base interactions energy: -175.484 where: short stacking energy: -99.891 Base-Backbone interact. energy: -0.613 local terms energy: -103.339348 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -240.367645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.367645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.367645 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.727 local terms energy: -96.728556 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -123.000457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.000457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.000457 (E_RNA) where: Base-Base interactions energy: -61.882 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.147 local terms energy: -60.971870 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -109.732905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.732905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.732905 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -39.356 Base-Backbone interact. energy: 0.259 local terms energy: -68.767735 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.042 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: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -121.449323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.449323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.449323 (E_RNA) where: Base-Base interactions energy: -50.139 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.396 local terms energy: -70.914447 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -327.887499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.887499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.887499 (E_RNA) where: Base-Base interactions energy: -207.887 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.972 local terms energy: -119.028491 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -318.114220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.114220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.114220 (E_RNA) where: Base-Base interactions energy: -203.329 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.175 local terms energy: -114.609669 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -34.307 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -301.338548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.338548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.338548 (E_RNA) where: Base-Base interactions energy: -193.393 where: short stacking energy: -109.568 Base-Backbone interact. energy: -1.010 local terms energy: -106.936144 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -298.886522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.886522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.886522 (E_RNA) where: Base-Base interactions energy: -197.807 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.578 local terms energy: -100.502239 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -29.429 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -243.878144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.878144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.878144 (E_RNA) where: Base-Base interactions energy: -147.420 where: short stacking energy: -76.525 Base-Backbone interact. energy: -1.685 local terms energy: -94.773829 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -275.910540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.910540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.910540 (E_RNA) where: Base-Base interactions energy: -181.987 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.639 local terms energy: -93.284035 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -223.566084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.566084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.566084 (E_RNA) where: Base-Base interactions energy: -148.319 where: short stacking energy: -79.150 Base-Backbone interact. energy: -0.717 local terms energy: -74.529964 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -112.528316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.528316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.528316 (E_RNA) where: Base-Base interactions energy: -42.457 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.214 local terms energy: -69.857072 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -2.756 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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -123.615466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.615466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.615466 (E_RNA) where: Base-Base interactions energy: -47.598 where: short stacking energy: -37.645 Base-Backbone interact. energy: -0.146 local terms energy: -75.871236 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -106.401775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.401775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.401775 (E_RNA) where: Base-Base interactions energy: -47.577 where: short stacking energy: -47.577 Base-Backbone interact. energy: -0.555 local terms energy: -58.269918 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -4.267 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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -325.789502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.789502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.789502 (E_RNA) where: Base-Base interactions energy: -206.451 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.756 local terms energy: -118.582754 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -32.898 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -308.935085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.935085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.935085 (E_RNA) where: Base-Base interactions energy: -203.742 where: short stacking energy: -110.914 Base-Backbone interact. energy: -0.633 local terms energy: -104.560112 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -296.697741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.697741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.697741 (E_RNA) where: Base-Base interactions energy: -193.033 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.187 local terms energy: -103.477828 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -315.803178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.803178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.803178 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -112.308 Base-Backbone interact. energy: -1.477 local terms energy: -115.064378 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -293.419289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.419289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419289 (E_RNA) where: Base-Base interactions energy: -189.172 where: short stacking energy: -101.098 Base-Backbone interact. energy: -0.596 local terms energy: -103.651136 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -26.053 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -237.723987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.723987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.723987 (E_RNA) where: Base-Base interactions energy: -140.677 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.283 local terms energy: -96.763444 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -16.704 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: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -228.328395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.328395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.328395 (E_RNA) where: Base-Base interactions energy: -139.337 where: short stacking energy: -74.209 Base-Backbone interact. energy: -0.420 local terms energy: -88.571659 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -16.151 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -126.792685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.792685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.792685 (E_RNA) where: Base-Base interactions energy: -52.160 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.099 local terms energy: -74.533945 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.911 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -124.733583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.733583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.733583 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -42.377 Base-Backbone interact. energy: -0.332 local terms energy: -82.025083 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -7.952 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -117.117106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.117106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.117106 (E_RNA) where: Base-Base interactions energy: -48.603 where: short stacking energy: -48.603 Base-Backbone interact. energy: 1.062 local terms energy: -69.576468 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.055 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: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -327.963691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.963691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.963691 (E_RNA) where: Base-Base interactions energy: -208.193 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.009 local terms energy: -119.761670 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -309.887921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.887921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.887921 (E_RNA) where: Base-Base interactions energy: -200.165 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.485 local terms energy: -109.237916 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -305.265573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.265573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.265573 (E_RNA) where: Base-Base interactions energy: -202.348 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.693 local terms energy: -102.224179 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -284.605894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.605894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.605894 (E_RNA) where: Base-Base interactions energy: -188.521 where: short stacking energy: -105.055 Base-Backbone interact. energy: -1.131 local terms energy: -94.953647 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -310.645374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.645374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.645374 (E_RNA) where: Base-Base interactions energy: -202.953 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.284 local terms energy: -107.408836 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -243.074471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.074471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.074471 (E_RNA) where: Base-Base interactions energy: -154.273 where: short stacking energy: -79.036 Base-Backbone interact. energy: -1.215 local terms energy: -87.585803 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -257.520171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.520171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.520171 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -86.810 Base-Backbone interact. energy: -0.825 local terms energy: -99.818911 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -123.259112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.259112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.259112 (E_RNA) where: Base-Base interactions energy: -45.543 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.461 local terms energy: -77.255578 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -128.822286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.822286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.822286 (E_RNA) where: Base-Base interactions energy: -56.345 where: short stacking energy: -55.750 Base-Backbone interact. energy: 0.723 local terms energy: -73.200202 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -105.445640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.445640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.445640 (E_RNA) where: Base-Base interactions energy: -33.985 where: short stacking energy: -34.285 Base-Backbone interact. energy: 0.311 local terms energy: -71.771205 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -2.135 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -326.242177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.242177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242177 (E_RNA) where: Base-Base interactions energy: -214.229 where: short stacking energy: -121.340 Base-Backbone interact. energy: -1.716 local terms energy: -110.297898 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -306.616341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.616341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.616341 (E_RNA) where: Base-Base interactions energy: -201.035 where: short stacking energy: -110.777 Base-Backbone interact. energy: 0.593 local terms energy: -106.174302 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -309.045418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.045418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.045418 (E_RNA) where: Base-Base interactions energy: -198.639 where: short stacking energy: -106.668 Base-Backbone interact. energy: 0.249 local terms energy: -110.655339 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -269.579406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.579406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.579406 (E_RNA) where: Base-Base interactions energy: -168.739 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.046 local terms energy: -100.794587 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -296.963720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.963720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.963720 (E_RNA) where: Base-Base interactions energy: -186.560 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.331 local terms energy: -110.072418 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -262.954025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.954025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.954025 (E_RNA) where: Base-Base interactions energy: -167.180 where: short stacking energy: -84.882 Base-Backbone interact. energy: -0.460 local terms energy: -95.314325 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -262.563854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.563854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.563854 (E_RNA) where: Base-Base interactions energy: -166.637 where: short stacking energy: -101.791 Base-Backbone interact. energy: 0.099 local terms energy: -96.026550 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -132.051762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.051762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.051762 (E_RNA) where: Base-Base interactions energy: -61.005 where: short stacking energy: -61.005 Base-Backbone interact. energy: -0.246 local terms energy: -70.800822 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -4.635 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -127.181318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.181318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.181318 (E_RNA) where: Base-Base interactions energy: -70.832 where: short stacking energy: -57.524 Base-Backbone interact. energy: -0.125 local terms energy: -56.224801 where: bonds (distance) C4'-P energy: -8.349 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -119.389304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.389304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.389304 (E_RNA) where: Base-Base interactions energy: -49.288 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.718 local terms energy: -69.382911 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -323.459035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.459035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.459035 (E_RNA) where: Base-Base interactions energy: -209.405 where: short stacking energy: -122.208 Base-Backbone interact. energy: -2.317 local terms energy: -111.737112 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -313.112245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.112245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.112245 (E_RNA) where: Base-Base interactions energy: -206.507 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.772 local terms energy: -105.834109 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -306.811698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.811698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.811698 (E_RNA) where: Base-Base interactions energy: -196.497 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.673 local terms energy: -109.640801 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -288.631113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.631113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.631113 (E_RNA) where: Base-Base interactions energy: -185.622 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.313 local terms energy: -102.695418 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -283.494466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.494466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.494466 (E_RNA) where: Base-Base interactions energy: -180.920 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.012 local terms energy: -102.562356 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -28.389 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -261.497719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.497719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.497719 (E_RNA) where: Base-Base interactions energy: -169.718 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.510 local terms energy: -91.269113 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -232.553443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553443 (E_RNA) where: Base-Base interactions energy: -147.567 where: short stacking energy: -79.440 Base-Backbone interact. energy: -0.741 local terms energy: -84.245757 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -128.983606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.983606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.983606 (E_RNA) where: Base-Base interactions energy: -63.380 where: short stacking energy: -63.380 Base-Backbone interact. energy: -0.463 local terms energy: -65.140199 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -5.374 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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -121.447813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.447813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.447813 (E_RNA) where: Base-Base interactions energy: -57.574 where: short stacking energy: -49.156 Base-Backbone interact. energy: -0.524 local terms energy: -63.349508 where: bonds (distance) C4'-P energy: -6.407 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -6.207 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: 327 Temperature: 1.350000 Total energy: -107.921369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.921369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.921369 (E_RNA) where: Base-Base interactions energy: -39.903 where: short stacking energy: -38.408 Base-Backbone interact. energy: -0.285 local terms energy: -67.733422 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -16.255 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: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -329.406830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.406830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.406830 (E_RNA) where: Base-Base interactions energy: -212.555 where: short stacking energy: -122.001 Base-Backbone interact. energy: -0.561 local terms energy: -116.291537 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -314.393290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.393290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.393290 (E_RNA) where: Base-Base interactions energy: -209.582 where: short stacking energy: -116.058 Base-Backbone interact. energy: -1.638 local terms energy: -103.173633 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -28.587 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -310.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.198107 (E_RNA) where: Base-Base interactions energy: -206.605 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.587 local terms energy: -103.005495 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -28.123 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: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -287.870999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.870999 (E_RNA) where: Base-Base interactions energy: -186.660 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.954 local terms energy: -100.257150 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -19.871 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -249.330207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.330207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.330207 (E_RNA) where: Base-Base interactions energy: -155.438 where: short stacking energy: -85.985 Base-Backbone interact. energy: 0.775 local terms energy: -94.667157 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -256.216592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.216592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.216592 (E_RNA) where: Base-Base interactions energy: -163.636 where: short stacking energy: -95.824 Base-Backbone interact. energy: -0.437 local terms energy: -92.142661 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -212.189421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.189421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.189421 (E_RNA) where: Base-Base interactions energy: -130.253 where: short stacking energy: -79.165 Base-Backbone interact. energy: 0.717 local terms energy: -82.653308 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -8.910 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: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -133.367641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.367641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.367641 (E_RNA) where: Base-Base interactions energy: -58.405 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.081 local terms energy: -74.881880 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -4.875 tors. eta vs tors. theta energy: -10.517 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -126.708375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.708375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.708375 (E_RNA) where: Base-Base interactions energy: -55.262 where: short stacking energy: -53.770 Base-Backbone interact. energy: -0.283 local terms energy: -71.162871 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -9.473 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -101.219831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.219831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.219831 (E_RNA) where: Base-Base interactions energy: -37.064 where: short stacking energy: -32.649 Base-Backbone interact. energy: -0.128 local terms energy: -64.027235 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -10.306 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -332.334833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.334833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.334833 (E_RNA) where: Base-Base interactions energy: -213.414 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.829 local terms energy: -118.092713 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -319.383658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.383658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.383658 (E_RNA) where: Base-Base interactions energy: -208.348 where: short stacking energy: -121.473 Base-Backbone interact. energy: -1.293 local terms energy: -109.742726 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -296.559114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.559114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.559114 (E_RNA) where: Base-Base interactions energy: -193.808 where: short stacking energy: -105.300 Base-Backbone interact. energy: -1.918 local terms energy: -100.833453 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -287.050739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.050739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.050739 (E_RNA) where: Base-Base interactions energy: -186.704 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.164 local terms energy: -100.182229 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -244.057830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.057830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.057830 (E_RNA) where: Base-Base interactions energy: -153.966 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.709 local terms energy: -89.382061 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -15.117 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: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -230.344675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.344675 (E_RNA) where: Base-Base interactions energy: -140.809 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.121 local terms energy: -89.414819 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -253.072256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.072256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.072256 (E_RNA) where: Base-Base interactions energy: -160.879 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.247 local terms energy: -91.946305 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -120.783233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.783233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.783233 (E_RNA) where: Base-Base interactions energy: -46.656 where: short stacking energy: -46.656 Base-Backbone interact. energy: -0.046 local terms energy: -74.081906 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -165.060149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.060149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.060149 (E_RNA) where: Base-Base interactions energy: -95.871 where: short stacking energy: -58.108 Base-Backbone interact. energy: -0.310 local terms energy: -68.878685 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -6.669 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: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -102.510470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.510470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.510470 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -26.999 Base-Backbone interact. energy: -0.230 local terms energy: -59.935981 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -10.560 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -325.250117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.250117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.250117 (E_RNA) where: Base-Base interactions energy: -209.945 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.976 local terms energy: -114.328814 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -30.229 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -305.931487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.931487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.931487 (E_RNA) where: Base-Base interactions energy: -196.888 where: short stacking energy: -108.098 Base-Backbone interact. energy: -1.157 local terms energy: -107.886880 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -28.898 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: 330 Temperature: 1.000000 Total energy: -301.886976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.886976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.886976 (E_RNA) where: Base-Base interactions energy: -194.811 where: short stacking energy: -103.389 Base-Backbone interact. energy: -0.399 local terms energy: -106.676239 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -28.809 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -291.570247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.570247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.570247 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.093 local terms energy: -100.731851 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -221.747393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.747393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.747393 (E_RNA) where: Base-Base interactions energy: -139.168 where: short stacking energy: -77.822 Base-Backbone interact. energy: -0.235 local terms energy: -82.344538 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -12.847 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -248.723113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.723113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.723113 (E_RNA) where: Base-Base interactions energy: -165.973 where: short stacking energy: -86.474 Base-Backbone interact. energy: 0.598 local terms energy: -83.348281 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -259.460470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.460470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.460470 (E_RNA) where: Base-Base interactions energy: -175.986 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.602 local terms energy: -82.873016 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -139.889814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.889814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.889814 (E_RNA) where: Base-Base interactions energy: -62.170 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.024 local terms energy: -77.695837 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -15.293 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: 330 Temperature: 1.300000 Total energy: -200.774444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.774444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.774444 (E_RNA) where: Base-Base interactions energy: -126.721 where: short stacking energy: -64.254 Base-Backbone interact. energy: 0.365 local terms energy: -74.418003 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -109.456547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.456547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.456547 (E_RNA) where: Base-Base interactions energy: -40.191 where: short stacking energy: -35.399 Base-Backbone interact. energy: -1.050 local terms energy: -68.215874 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -326.252992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.252992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.252992 (E_RNA) where: Base-Base interactions energy: -214.074 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.014 local terms energy: -112.164492 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -307.517639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.517639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.517639 (E_RNA) where: Base-Base interactions energy: -193.668 where: short stacking energy: -109.916 Base-Backbone interact. energy: -1.148 local terms energy: -112.701692 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -304.982873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.982873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.982873 (E_RNA) where: Base-Base interactions energy: -201.136 where: short stacking energy: -107.465 Base-Backbone interact. energy: -0.817 local terms energy: -103.030168 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -293.504764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.504764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.504764 (E_RNA) where: Base-Base interactions energy: -189.779 where: short stacking energy: -103.973 Base-Backbone interact. energy: -0.213 local terms energy: -103.512159 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -233.886495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.886495 (E_RNA) where: Base-Base interactions energy: -141.829 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.270 local terms energy: -91.786879 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -292.436745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.436745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436745 (E_RNA) where: Base-Base interactions energy: -193.417 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.390 local terms energy: -98.629329 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -26.986 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -255.355853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.355853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.355853 (E_RNA) where: Base-Base interactions energy: -161.558 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.099 local terms energy: -93.699257 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -184.596697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.596697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.596697 (E_RNA) where: Base-Base interactions energy: -113.485 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.496 local terms energy: -70.615537 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -119.658803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.658803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.658803 (E_RNA) where: Base-Base interactions energy: -61.996 where: short stacking energy: -59.686 Base-Backbone interact. energy: -0.168 local terms energy: -57.495300 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -105.490521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.490521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.490521 (E_RNA) where: Base-Base interactions energy: -48.085 where: short stacking energy: -32.766 Base-Backbone interact. energy: -0.341 local terms energy: -57.064441 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -8.736 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -324.536088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.536088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.536088 (E_RNA) where: Base-Base interactions energy: -209.256 where: short stacking energy: -114.527 Base-Backbone interact. energy: -0.645 local terms energy: -114.635857 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -320.235463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.235463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.235463 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.045 local terms energy: -116.121898 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -31.802 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -306.740647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.740647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.740647 (E_RNA) where: Base-Base interactions energy: -197.694 where: short stacking energy: -107.426 Base-Backbone interact. energy: -1.378 local terms energy: -107.668082 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -26.660 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -284.015788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.015788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.015788 (E_RNA) where: Base-Base interactions energy: -183.634 where: short stacking energy: -100.787 Base-Backbone interact. energy: -0.088 local terms energy: -100.293184 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -288.595734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.595734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.595734 (E_RNA) where: Base-Base interactions energy: -196.612 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.903 local terms energy: -91.081202 where: bonds (distance) C4'-P energy: -8.416 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -236.200106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.200106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.200106 (E_RNA) where: Base-Base interactions energy: -149.902 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.405 local terms energy: -85.893621 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -15.808 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -214.478987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.478987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.478987 (E_RNA) where: Base-Base interactions energy: -132.083 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.761 local terms energy: -81.634915 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -16.219 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: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -206.964670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.964670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.964670 (E_RNA) where: Base-Base interactions energy: -119.716 where: short stacking energy: -67.017 Base-Backbone interact. energy: -1.479 local terms energy: -85.769208 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -18.223 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -124.182872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.182872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.182872 (E_RNA) where: Base-Base interactions energy: -50.480 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.502 local terms energy: -73.201067 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -113.601105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.601105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.601105 (E_RNA) where: Base-Base interactions energy: -47.902 where: short stacking energy: -47.902 Base-Backbone interact. energy: -0.139 local terms energy: -65.559877 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -1.706 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -323.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.684317 (E_RNA) where: Base-Base interactions energy: -209.968 where: short stacking energy: -113.093 Base-Backbone interact. energy: -1.093 local terms energy: -112.623825 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -319.209249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.209249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.209249 (E_RNA) where: Base-Base interactions energy: -207.596 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.741 local terms energy: -110.871897 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -304.826850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.826850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.826850 (E_RNA) where: Base-Base interactions energy: -201.441 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.011 local terms energy: -103.375442 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -296.003108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.003108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.003108 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -102.321 Base-Backbone interact. energy: -0.572 local terms energy: -101.678431 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -276.772014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.772014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.772014 (E_RNA) where: Base-Base interactions energy: -190.782 where: short stacking energy: -106.155 Base-Backbone interact. energy: 0.081 local terms energy: -86.070846 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -233.898151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.898151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.898151 (E_RNA) where: Base-Base interactions energy: -142.635 where: short stacking energy: -80.686 Base-Backbone interact. energy: -0.142 local terms energy: -91.121324 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -20.287 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -226.710871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.710871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.710871 (E_RNA) where: Base-Base interactions energy: -139.726 where: short stacking energy: -82.921 Base-Backbone interact. energy: 0.783 local terms energy: -87.767583 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -211.357186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.357186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.357186 (E_RNA) where: Base-Base interactions energy: -141.273 where: short stacking energy: -66.986 Base-Backbone interact. energy: -0.101 local terms energy: -69.983015 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -120.346366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.346366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.346366 (E_RNA) where: Base-Base interactions energy: -50.301 where: short stacking energy: -50.301 Base-Backbone interact. energy: 0.529 local terms energy: -70.574909 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -113.231013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.231013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.231013 (E_RNA) where: Base-Base interactions energy: -50.671 where: short stacking energy: -50.671 Base-Backbone interact. energy: -0.287 local terms energy: -62.273232 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -15.439 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -321.366577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.366577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.366577 (E_RNA) where: Base-Base interactions energy: -209.202 where: short stacking energy: -121.121 Base-Backbone interact. energy: 0.414 local terms energy: -112.578858 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -318.290296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.290296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.290296 (E_RNA) where: Base-Base interactions energy: -205.508 where: short stacking energy: -112.715 Base-Backbone interact. energy: -0.558 local terms energy: -112.224434 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -309.144045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.144045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.144045 (E_RNA) where: Base-Base interactions energy: -193.777 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.040 local terms energy: -115.327300 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -301.358627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.358627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.358627 (E_RNA) where: Base-Base interactions energy: -195.785 where: short stacking energy: -110.528 Base-Backbone interact. energy: -0.781 local terms energy: -104.792670 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -25.664 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -275.446384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.446384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.446384 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.472 local terms energy: -99.665429 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -294.490794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.490794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.490794 (E_RNA) where: Base-Base interactions energy: -200.175 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.007 local terms energy: -94.308535 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -285.286703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.286703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.286703 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -106.745 Base-Backbone interact. energy: -2.058 local terms energy: -98.884762 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -25.273 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -202.720999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.720999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.720999 (E_RNA) where: Base-Base interactions energy: -119.335 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.759 local terms energy: -82.627546 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -115.809827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.809827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.809827 (E_RNA) where: Base-Base interactions energy: -50.463 where: short stacking energy: -45.172 Base-Backbone interact. energy: -0.499 local terms energy: -64.848150 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: 1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -120.722985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.722985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.722985 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -45.065 Base-Backbone interact. energy: 0.181 local terms energy: -65.341261 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -313.952665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.952665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.952665 (E_RNA) where: Base-Base interactions energy: -204.087 where: short stacking energy: -106.669 Base-Backbone interact. energy: 0.429 local terms energy: -110.293867 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -316.234598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.234598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.234598 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.635 local terms energy: -110.226978 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -307.092181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.092181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.092181 (E_RNA) where: Base-Base interactions energy: -198.786 where: short stacking energy: -114.114 Base-Backbone interact. energy: -1.365 local terms energy: -106.941103 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -304.263321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.263321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.263321 (E_RNA) where: Base-Base interactions energy: -200.143 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.012 local terms energy: -104.108823 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -29.571 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -283.743019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.743019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.743019 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -95.392 Base-Backbone interact. energy: -1.131 local terms energy: -103.002695 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -286.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.614414 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -109.535 Base-Backbone interact. energy: 1.406 local terms energy: -84.580528 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -262.938432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.938432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.938432 (E_RNA) where: Base-Base interactions energy: -166.101 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.325 local terms energy: -96.512222 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -217.937442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.937442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.937442 (E_RNA) where: Base-Base interactions energy: -133.773 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.481 local terms energy: -83.683443 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -13.941 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -119.079138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.079138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.079138 (E_RNA) where: Base-Base interactions energy: -41.589 where: short stacking energy: -41.493 Base-Backbone interact. energy: -0.412 local terms energy: -77.078284 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -121.809493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.809493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.809493 (E_RNA) where: Base-Base interactions energy: -47.144 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.424 local terms energy: -74.241687 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -326.783291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.783291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.783291 (E_RNA) where: Base-Base interactions energy: -213.955 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.369 local terms energy: -112.459606 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -30.205 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -313.417111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.417111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.417111 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -113.218 Base-Backbone interact. energy: -0.837 local terms energy: -114.700321 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -296.461286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.461286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.461286 (E_RNA) where: Base-Base interactions energy: -194.429 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.158 local terms energy: -101.874391 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -296.916212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.916212 (E_RNA) where: Base-Base interactions energy: -199.403 where: short stacking energy: -111.827 Base-Backbone interact. energy: -0.487 local terms energy: -97.026198 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -30.914 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -290.245571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.245571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.245571 (E_RNA) where: Base-Base interactions energy: -189.902 where: short stacking energy: -108.371 Base-Backbone interact. energy: -1.008 local terms energy: -99.335550 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -263.284841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.284841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.284841 (E_RNA) where: Base-Base interactions energy: -164.737 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.361 local terms energy: -98.187117 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -267.124358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.124358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.124358 (E_RNA) where: Base-Base interactions energy: -170.803 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.513 local terms energy: -95.808613 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -23.371 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -200.742768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.742768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.742768 (E_RNA) where: Base-Base interactions energy: -129.907 where: short stacking energy: -72.225 Base-Backbone interact. energy: 0.358 local terms energy: -71.193582 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -119.778436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.778436 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -47.738 Base-Backbone interact. energy: 0.510 local terms energy: -70.376472 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -120.094945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.094945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.094945 (E_RNA) where: Base-Base interactions energy: -56.307 where: short stacking energy: -39.505 Base-Backbone interact. energy: 3.777 local terms energy: -67.565154 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -324.547098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.547098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.547098 (E_RNA) where: Base-Base interactions energy: -213.100 where: short stacking energy: -112.159 Base-Backbone interact. energy: -0.211 local terms energy: -111.235705 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -299.783968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.783968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.783968 (E_RNA) where: Base-Base interactions energy: -189.146 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.108 local terms energy: -110.529345 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -308.367448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.367448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.367448 (E_RNA) where: Base-Base interactions energy: -205.708 where: short stacking energy: -111.847 Base-Backbone interact. energy: -0.881 local terms energy: -101.778794 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -27.731 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -289.559505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.559505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.559505 (E_RNA) where: Base-Base interactions energy: -185.766 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.733 local terms energy: -103.060036 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -296.840774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.840774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.840774 (E_RNA) where: Base-Base interactions energy: -191.223 where: short stacking energy: -110.984 Base-Backbone interact. energy: -0.261 local terms energy: -105.357391 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -265.412212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.412212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.412212 (E_RNA) where: Base-Base interactions energy: -176.129 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.190 local terms energy: -89.093578 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -25.729 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -260.132355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.132355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.132355 (E_RNA) where: Base-Base interactions energy: -167.944 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.031 local terms energy: -92.156856 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -227.831321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.831321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.831321 (E_RNA) where: Base-Base interactions energy: -141.149 where: short stacking energy: -75.035 Base-Backbone interact. energy: -0.791 local terms energy: -85.890486 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -120.100595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.100595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.100595 (E_RNA) where: Base-Base interactions energy: -52.895 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.216 local terms energy: -66.989720 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -5.923 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: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -102.623581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.623581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.623581 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -37.836 Base-Backbone interact. energy: -0.084 local terms energy: -57.876022 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -2.029 tors. eta vs tors. theta energy: 0.206 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: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -323.800655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.800655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.800655 (E_RNA) where: Base-Base interactions energy: -217.530 where: short stacking energy: -111.222 Base-Backbone interact. energy: -0.045 local terms energy: -106.225199 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -28.644 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -315.836013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.836013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.836013 (E_RNA) where: Base-Base interactions energy: -199.823 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.234 local terms energy: -115.779040 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -28.587 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: 338 Temperature: 1.000000 Total energy: -300.395898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.395898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.395898 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.285 local terms energy: -107.296369 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -304.436610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.436610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.436610 (E_RNA) where: Base-Base interactions energy: -203.219 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.065 local terms energy: -101.152007 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -291.985633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.985633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.985633 (E_RNA) where: Base-Base interactions energy: -190.918 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.627 local terms energy: -100.440680 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -292.415640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.415640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.415640 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.007 local terms energy: -97.630164 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -265.543245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.543245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.543245 (E_RNA) where: Base-Base interactions energy: -174.204 where: short stacking energy: -89.931 Base-Backbone interact. energy: -1.302 local terms energy: -90.037168 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -224.421016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.421016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.421016 (E_RNA) where: Base-Base interactions energy: -138.214 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.130 local terms energy: -86.077379 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -124.116272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.116272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.116272 (E_RNA) where: Base-Base interactions energy: -52.982 where: short stacking energy: -50.391 Base-Backbone interact. energy: -0.042 local terms energy: -71.093006 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -12.632 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -106.921705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.921705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.921705 (E_RNA) where: Base-Base interactions energy: -43.299 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.106 local terms energy: -63.516368 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -323.911937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.911937 (E_RNA) where: Base-Base interactions energy: -209.557 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.467 local terms energy: -113.887823 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -290.979304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.979304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.979304 (E_RNA) where: Base-Base interactions energy: -189.803 where: short stacking energy: -103.840 Base-Backbone interact. energy: -0.531 local terms energy: -100.645286 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -303.219610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.219610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.219610 (E_RNA) where: Base-Base interactions energy: -193.060 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.883 local terms energy: -109.276063 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -295.565287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.565287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.565287 (E_RNA) where: Base-Base interactions energy: -187.200 where: short stacking energy: -102.958 Base-Backbone interact. energy: -0.433 local terms energy: -107.932507 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -299.457683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.457683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.457683 (E_RNA) where: Base-Base interactions energy: -192.544 where: short stacking energy: -101.785 Base-Backbone interact. energy: -2.087 local terms energy: -104.826094 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -284.629907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.629907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.629907 (E_RNA) where: Base-Base interactions energy: -181.674 where: short stacking energy: -105.645 Base-Backbone interact. energy: -1.145 local terms energy: -101.810596 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -239.461489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.461489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.461489 (E_RNA) where: Base-Base interactions energy: -161.229 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.243 local terms energy: -77.989573 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -223.288645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.288645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.288645 (E_RNA) where: Base-Base interactions energy: -144.542 where: short stacking energy: -86.630 Base-Backbone interact. energy: -0.453 local terms energy: -78.293418 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -133.841689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.841689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.841689 (E_RNA) where: Base-Base interactions energy: -59.091 where: short stacking energy: -54.413 Base-Backbone interact. energy: -0.724 local terms energy: -74.025893 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -116.616015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.616015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.616015 (E_RNA) where: Base-Base interactions energy: -43.765 where: short stacking energy: -39.095 Base-Backbone interact. energy: -0.673 local terms energy: -72.178365 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -318.684438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.684438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.684438 (E_RNA) where: Base-Base interactions energy: -203.826 where: short stacking energy: -109.526 Base-Backbone interact. energy: -0.013 local terms energy: -114.845395 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -311.702990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.702990 (E_RNA) where: Base-Base interactions energy: -203.755 where: short stacking energy: -110.762 Base-Backbone interact. energy: -0.344 local terms energy: -107.604539 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -303.462085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.462085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.462085 (E_RNA) where: Base-Base interactions energy: -194.624 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.047 local terms energy: -108.791591 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -301.693841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.693841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.693841 (E_RNA) where: Base-Base interactions energy: -190.946 where: short stacking energy: -113.421 Base-Backbone interact. energy: -1.206 local terms energy: -109.542139 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -296.856298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.856298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.856298 (E_RNA) where: Base-Base interactions energy: -190.123 where: short stacking energy: -103.158 Base-Backbone interact. energy: -0.770 local terms energy: -105.963086 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -27.988 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -288.497473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.497473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.497473 (E_RNA) where: Base-Base interactions energy: -187.787 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.976 local terms energy: -99.735254 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -236.891993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.891993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.891993 (E_RNA) where: Base-Base interactions energy: -153.503 where: short stacking energy: -81.957 Base-Backbone interact. energy: -0.259 local terms energy: -83.130577 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.024 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -223.900456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.900456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.900456 (E_RNA) where: Base-Base interactions energy: -136.844 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.523 local terms energy: -86.532972 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -143.213884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.213884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.213884 (E_RNA) where: Base-Base interactions energy: -74.447 where: short stacking energy: -47.371 Base-Backbone interact. energy: -0.929 local terms energy: -67.837746 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -107.816454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.816454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.816454 (E_RNA) where: Base-Base interactions energy: -44.781 where: short stacking energy: -30.458 Base-Backbone interact. energy: -0.653 local terms energy: -62.382410 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -320.362961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.362961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.362961 (E_RNA) where: Base-Base interactions energy: -213.531 where: short stacking energy: -120.489 Base-Backbone interact. energy: 0.459 local terms energy: -107.290795 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -314.257752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.257752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.257752 (E_RNA) where: Base-Base interactions energy: -200.289 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.280 local terms energy: -113.688999 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -31.356 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -306.311218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.311218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.311218 (E_RNA) where: Base-Base interactions energy: -203.225 where: short stacking energy: -111.651 Base-Backbone interact. energy: -1.105 local terms energy: -101.981019 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -286.172968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.172968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.172968 (E_RNA) where: Base-Base interactions energy: -181.651 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.094 local terms energy: -104.428231 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -300.813349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.813349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.813349 (E_RNA) where: Base-Base interactions energy: -197.668 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.808 local terms energy: -102.336753 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -286.541207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.541207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.541207 (E_RNA) where: Base-Base interactions energy: -182.922 where: short stacking energy: -111.757 Base-Backbone interact. energy: -0.286 local terms energy: -103.332656 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -227.925914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.925914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.925914 (E_RNA) where: Base-Base interactions energy: -133.135 where: short stacking energy: -71.541 Base-Backbone interact. energy: -1.155 local terms energy: -93.636358 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -191.939631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.939631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.939631 (E_RNA) where: Base-Base interactions energy: -121.787 where: short stacking energy: -65.931 Base-Backbone interact. energy: -0.513 local terms energy: -69.639496 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -127.120280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.120280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.120280 (E_RNA) where: Base-Base interactions energy: -62.337 where: short stacking energy: -45.931 Base-Backbone interact. energy: -0.224 local terms energy: -64.559134 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -125.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.205399 (E_RNA) where: Base-Base interactions energy: -47.289 where: short stacking energy: -47.289 Base-Backbone interact. energy: -0.433 local terms energy: -77.483553 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -8.858 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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -318.906345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.906345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.906345 (E_RNA) where: Base-Base interactions energy: -207.654 where: short stacking energy: -117.479 Base-Backbone interact. energy: -1.060 local terms energy: -110.192694 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -315.802961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.802961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.802961 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -111.290 Base-Backbone interact. energy: -0.222 local terms energy: -111.675906 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -32.374 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -296.139416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.139416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.139416 (E_RNA) where: Base-Base interactions energy: -185.410 where: short stacking energy: -109.347 Base-Backbone interact. energy: -1.379 local terms energy: -109.350180 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -28.406 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -300.877343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.877343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.877343 (E_RNA) where: Base-Base interactions energy: -195.190 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.925 local terms energy: -104.761830 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -285.558316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.558316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.558316 (E_RNA) where: Base-Base interactions energy: -178.864 where: short stacking energy: -96.612 Base-Backbone interact. energy: -1.850 local terms energy: -104.844165 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -280.020772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.020772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.020772 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -94.616 Base-Backbone interact. energy: -0.523 local terms energy: -101.647180 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -263.912488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.912488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.912488 (E_RNA) where: Base-Base interactions energy: -167.855 where: short stacking energy: -96.478 Base-Backbone interact. energy: 0.254 local terms energy: -96.311305 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -23.924 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -214.250143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.250143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.250143 (E_RNA) where: Base-Base interactions energy: -138.135 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.392 local terms energy: -75.723353 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -128.108649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.108649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.108649 (E_RNA) where: Base-Base interactions energy: -47.238 where: short stacking energy: -42.492 Base-Backbone interact. energy: 2.697 local terms energy: -83.567217 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -110.659907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.659907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.659907 (E_RNA) where: Base-Base interactions energy: -51.143 where: short stacking energy: -40.838 Base-Backbone interact. energy: -0.358 local terms energy: -59.159638 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -325.196005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.196005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.196005 (E_RNA) where: Base-Base interactions energy: -211.482 where: short stacking energy: -112.605 Base-Backbone interact. energy: -1.257 local terms energy: -112.457623 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -314.748592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.748592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.748592 (E_RNA) where: Base-Base interactions energy: -206.629 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.514 local terms energy: -107.605694 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -312.033616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.033616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.033616 (E_RNA) where: Base-Base interactions energy: -200.691 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.775 local terms energy: -110.567539 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -30.869 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -315.269806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.269806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.269806 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -117.078 Base-Backbone interact. energy: -2.012 local terms energy: -109.947815 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -304.083786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.083786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083786 (E_RNA) where: Base-Base interactions energy: -198.382 where: short stacking energy: -105.151 Base-Backbone interact. energy: -1.236 local terms energy: -104.466221 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -276.473981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.473981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.473981 (E_RNA) where: Base-Base interactions energy: -174.658 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.702 local terms energy: -101.113492 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -25.427 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -248.023050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.023050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.023050 (E_RNA) where: Base-Base interactions energy: -154.187 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.397 local terms energy: -93.438856 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -213.778364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.778364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.778364 (E_RNA) where: Base-Base interactions energy: -135.428 where: short stacking energy: -73.055 Base-Backbone interact. energy: 0.743 local terms energy: -79.093476 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -112.120209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.120209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.120209 (E_RNA) where: Base-Base interactions energy: -38.462 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.280 local terms energy: -73.377333 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -17.825 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -119.332424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.332424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.332424 (E_RNA) where: Base-Base interactions energy: -44.362 where: short stacking energy: -44.362 Base-Backbone interact. energy: -0.039 local terms energy: -74.931011 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -321.244229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.244229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.244229 (E_RNA) where: Base-Base interactions energy: -208.265 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.325 local terms energy: -112.654414 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -312.180153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.180153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.180153 (E_RNA) where: Base-Base interactions energy: -199.992 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.837 local terms energy: -111.351214 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -315.762232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.762232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.762232 (E_RNA) where: Base-Base interactions energy: -204.902 where: short stacking energy: -121.341 Base-Backbone interact. energy: 0.506 local terms energy: -111.365595 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -30.782 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -293.872987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.872987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.872987 (E_RNA) where: Base-Base interactions energy: -183.090 where: short stacking energy: -99.757 Base-Backbone interact. energy: -1.374 local terms energy: -109.409413 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -289.663703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.663703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.663703 (E_RNA) where: Base-Base interactions energy: -188.404 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.036 local terms energy: -101.224496 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -26.804 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -280.091655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.091655 (E_RNA) where: Base-Base interactions energy: -183.349 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.417 local terms energy: -96.325827 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -238.847147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.847147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.847147 (E_RNA) where: Base-Base interactions energy: -159.287 where: short stacking energy: -92.828 Base-Backbone interact. energy: -0.402 local terms energy: -79.158537 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -217.910085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.910085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.910085 (E_RNA) where: Base-Base interactions energy: -131.916 where: short stacking energy: -76.593 Base-Backbone interact. energy: -0.117 local terms energy: -85.877809 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -16.999 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -108.128782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.128782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.128782 (E_RNA) where: Base-Base interactions energy: -45.171 where: short stacking energy: -45.171 Base-Backbone interact. energy: -0.126 local terms energy: -62.831042 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -113.920056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.920056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.920056 (E_RNA) where: Base-Base interactions energy: -47.903 where: short stacking energy: -38.955 Base-Backbone interact. energy: -0.543 local terms energy: -65.473457 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -1.639 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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -321.511751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.511751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.511751 (E_RNA) where: Base-Base interactions energy: -210.873 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.128 local terms energy: -110.510172 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -319.308659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.308659 (E_RNA) where: Base-Base interactions energy: -209.334 where: short stacking energy: -114.221 Base-Backbone interact. energy: -0.967 local terms energy: -109.008440 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -307.541795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.541795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.541795 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.133 local terms energy: -97.284745 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -290.022416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.022416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.022416 (E_RNA) where: Base-Base interactions energy: -183.177 where: short stacking energy: -102.608 Base-Backbone interact. energy: 0.426 local terms energy: -107.271379 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -274.356363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.356363 (E_RNA) where: Base-Base interactions energy: -178.074 where: short stacking energy: -95.928 Base-Backbone interact. energy: -1.169 local terms energy: -95.113060 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -281.423655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.423655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.423655 (E_RNA) where: Base-Base interactions energy: -188.267 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.013 local terms energy: -93.144199 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -238.832508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.832508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.832508 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.497 local terms energy: -84.396929 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.255 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: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -206.289698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.289698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.289698 (E_RNA) where: Base-Base interactions energy: -126.442 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.449 local terms energy: -79.398440 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -10.906 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -132.683694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.683694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.683694 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.092 local terms energy: -78.087433 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -11.193 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -106.896613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.896613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.896613 (E_RNA) where: Base-Base interactions energy: -36.615 where: short stacking energy: -35.859 Base-Backbone interact. energy: -0.738 local terms energy: -69.544011 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -1.761 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -319.332280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.332280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.332280 (E_RNA) where: Base-Base interactions energy: -206.113 where: short stacking energy: -120.709 Base-Backbone interact. energy: -0.217 local terms energy: -113.002602 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -309.015264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.015264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.015264 (E_RNA) where: Base-Base interactions energy: -197.002 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.857 local terms energy: -111.157013 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -312.208809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.208809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.208809 (E_RNA) where: Base-Base interactions energy: -196.837 where: short stacking energy: -114.863 Base-Backbone interact. energy: -1.649 local terms energy: -113.722784 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -298.250843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.250843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.250843 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -106.656 Base-Backbone interact. energy: -2.055 local terms energy: -97.170822 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -26.253 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: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -285.805652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.805652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.805652 (E_RNA) where: Base-Base interactions energy: -196.523 where: short stacking energy: -113.391 Base-Backbone interact. energy: -1.287 local terms energy: -87.995704 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -285.568562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.568562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.568562 (E_RNA) where: Base-Base interactions energy: -187.636 where: short stacking energy: -96.972 Base-Backbone interact. energy: -0.147 local terms energy: -97.784825 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -208.114797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.114797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.114797 (E_RNA) where: Base-Base interactions energy: -126.161 where: short stacking energy: -70.639 Base-Backbone interact. energy: -0.628 local terms energy: -81.326213 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -11.924 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -218.218849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.218849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.218849 (E_RNA) where: Base-Base interactions energy: -129.524 where: short stacking energy: -77.222 Base-Backbone interact. energy: -0.754 local terms energy: -87.940569 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -135.332886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.332886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.332886 (E_RNA) where: Base-Base interactions energy: -62.274 where: short stacking energy: -54.595 Base-Backbone interact. energy: 0.971 local terms energy: -74.030057 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -112.026376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.026376 (E_RNA) where: Base-Base interactions energy: -54.908 where: short stacking energy: -54.908 Base-Backbone interact. energy: -0.152 local terms energy: -56.966464 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: 5.575 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -322.670521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.670521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.670521 (E_RNA) where: Base-Base interactions energy: -207.615 where: short stacking energy: -125.330 Base-Backbone interact. energy: -0.024 local terms energy: -115.031602 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -311.197197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.197197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.197197 (E_RNA) where: Base-Base interactions energy: -195.989 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.193 local terms energy: -115.015475 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -305.496074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.496074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.496074 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -105.129 Base-Backbone interact. energy: -1.366 local terms energy: -106.616252 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -30.149 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -292.954210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.954210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.954210 (E_RNA) where: Base-Base interactions energy: -197.733 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.443 local terms energy: -94.778678 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -26.633 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -295.302449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.302449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.302449 (E_RNA) where: Base-Base interactions energy: -196.947 where: short stacking energy: -106.431 Base-Backbone interact. energy: -1.161 local terms energy: -97.195136 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -280.539260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.539260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539260 (E_RNA) where: Base-Base interactions energy: -186.399 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.271 local terms energy: -93.869292 where: bonds (distance) C4'-P energy: -8.753 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -205.034983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.034983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.034983 (E_RNA) where: Base-Base interactions energy: -127.727 where: short stacking energy: -62.705 Base-Backbone interact. energy: -1.398 local terms energy: -75.909477 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -206.496208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.496208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.496208 (E_RNA) where: Base-Base interactions energy: -141.104 where: short stacking energy: -75.021 Base-Backbone interact. energy: 0.478 local terms energy: -65.869790 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -14.234 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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -119.941098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.941098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.941098 (E_RNA) where: Base-Base interactions energy: -64.682 where: short stacking energy: -48.950 Base-Backbone interact. energy: 0.436 local terms energy: -55.695473 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -7.285 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -118.157939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.157939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.157939 (E_RNA) where: Base-Base interactions energy: -48.211 where: short stacking energy: -48.771 Base-Backbone interact. energy: -1.307 local terms energy: -68.640379 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -323.761797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.761797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.761797 (E_RNA) where: Base-Base interactions energy: -210.428 where: short stacking energy: -125.916 Base-Backbone interact. energy: -0.164 local terms energy: -113.169130 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -30.858 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: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -312.901057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.901057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.901057 (E_RNA) where: Base-Base interactions energy: -198.264 where: short stacking energy: -118.095 Base-Backbone interact. energy: -1.070 local terms energy: -113.567302 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -300.556534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.556534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.556534 (E_RNA) where: Base-Base interactions energy: -196.727 where: short stacking energy: -100.234 Base-Backbone interact. energy: -1.560 local terms energy: -102.270148 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -299.135180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.135180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.135180 (E_RNA) where: Base-Base interactions energy: -193.558 where: short stacking energy: -110.535 Base-Backbone interact. energy: -1.096 local terms energy: -104.480680 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -285.513089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.513089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.513089 (E_RNA) where: Base-Base interactions energy: -192.444 where: short stacking energy: -108.649 Base-Backbone interact. energy: -0.607 local terms energy: -92.462836 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -292.729199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.729199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.729199 (E_RNA) where: Base-Base interactions energy: -185.124 where: short stacking energy: -99.525 Base-Backbone interact. energy: -1.669 local terms energy: -105.936769 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -229.080891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.080891 (E_RNA) where: Base-Base interactions energy: -139.948 where: short stacking energy: -86.035 Base-Backbone interact. energy: -2.286 local terms energy: -86.846649 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -19.565 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -204.369440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.369440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.369440 (E_RNA) where: Base-Base interactions energy: -124.424 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.600 local terms energy: -79.345321 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -113.175111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.175111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.175111 (E_RNA) where: Base-Base interactions energy: -32.708 where: short stacking energy: -31.993 Base-Backbone interact. energy: -1.172 local terms energy: -79.295018 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -14.109 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -128.197436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.197436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.197436 (E_RNA) where: Base-Base interactions energy: -64.281 where: short stacking energy: -46.896 Base-Backbone interact. energy: -1.190 local terms energy: -62.726840 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -323.990130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.990130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.990130 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -118.688 Base-Backbone interact. energy: -1.344 local terms energy: -118.280199 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -306.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.105198 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.512 local terms energy: -108.464826 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -295.826107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.826107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.826107 (E_RNA) where: Base-Base interactions energy: -195.545 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.377 local terms energy: -99.903406 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -297.274482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.274482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.274482 (E_RNA) where: Base-Base interactions energy: -194.368 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.154 local terms energy: -102.753149 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -289.420343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.420343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.420343 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -102.642 Base-Backbone interact. energy: 1.874 local terms energy: -99.038824 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -283.795489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.795489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.795489 (E_RNA) where: Base-Base interactions energy: -178.811 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.789 local terms energy: -104.195807 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -227.599860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.599860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.599860 (E_RNA) where: Base-Base interactions energy: -134.615 where: short stacking energy: -79.130 Base-Backbone interact. energy: -1.132 local terms energy: -91.852705 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -233.178078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.178078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.178078 (E_RNA) where: Base-Base interactions energy: -154.106 where: short stacking energy: -88.749 Base-Backbone interact. energy: -1.593 local terms energy: -77.478561 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -122.388237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.388237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.388237 (E_RNA) where: Base-Base interactions energy: -58.848 where: short stacking energy: -58.848 Base-Backbone interact. energy: -0.138 local terms energy: -63.402289 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -7.891 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -140.818971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.818971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.818971 (E_RNA) where: Base-Base interactions energy: -79.382 where: short stacking energy: -53.599 Base-Backbone interact. energy: -0.451 local terms energy: -60.985988 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -7.606 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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -321.986534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.986534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.986534 (E_RNA) where: Base-Base interactions energy: -209.274 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.002 local terms energy: -112.709708 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -32.638 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: 350 Temperature: 0.950000 Total energy: -309.262292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.262292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.262292 (E_RNA) where: Base-Base interactions energy: -211.175 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.284 local terms energy: -97.803688 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -301.248320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.248320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.248320 (E_RNA) where: Base-Base interactions energy: -201.186 where: short stacking energy: -110.681 Base-Backbone interact. energy: -0.145 local terms energy: -99.917265 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -298.318360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.318360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.318360 (E_RNA) where: Base-Base interactions energy: -198.592 where: short stacking energy: -111.526 Base-Backbone interact. energy: -0.066 local terms energy: -99.660932 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -300.633106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.633106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.633106 (E_RNA) where: Base-Base interactions energy: -187.312 where: short stacking energy: -104.223 Base-Backbone interact. energy: -0.243 local terms energy: -113.078449 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -278.650539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.650539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.650539 (E_RNA) where: Base-Base interactions energy: -173.564 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.423 local terms energy: -104.663818 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -26.588 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -214.274070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.274070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.274070 (E_RNA) where: Base-Base interactions energy: -135.383 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.419 local terms energy: -78.472687 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -17.802 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -216.450986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.450986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.450986 (E_RNA) where: Base-Base interactions energy: -138.611 where: short stacking energy: -79.636 Base-Backbone interact. energy: 0.855 local terms energy: -78.694632 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -15.829 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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -122.727596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.727596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.727596 (E_RNA) where: Base-Base interactions energy: -56.356 where: short stacking energy: -48.324 Base-Backbone interact. energy: 0.189 local terms energy: -66.559943 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -121.388323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.388323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.388323 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.265 local terms energy: -71.646205 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -321.773049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.773049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.773049 (E_RNA) where: Base-Base interactions energy: -211.024 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.081 local terms energy: -110.667746 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -306.957758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.957758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.957758 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -110.130 Base-Backbone interact. energy: -2.716 local terms energy: -109.155631 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -29.303 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -301.167654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.167654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167654 (E_RNA) where: Base-Base interactions energy: -202.517 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.010 local terms energy: -98.639944 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -296.549807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.549807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.549807 (E_RNA) where: Base-Base interactions energy: -190.036 where: short stacking energy: -110.911 Base-Backbone interact. energy: -0.730 local terms energy: -105.783583 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -30.126 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -293.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.713037 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.248 local terms energy: -98.060026 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -281.738531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.738531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.738531 (E_RNA) where: Base-Base interactions energy: -184.069 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.400 local terms energy: -97.270434 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -216.783240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.783240 (E_RNA) where: Base-Base interactions energy: -127.150 where: short stacking energy: -75.798 Base-Backbone interact. energy: -1.612 local terms energy: -88.021351 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.712 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -205.189158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.189158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.189158 (E_RNA) where: Base-Base interactions energy: -130.996 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.962 local terms energy: -73.230782 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -13.616 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: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -115.540609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.540609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.540609 (E_RNA) where: Base-Base interactions energy: -43.075 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.168 local terms energy: -72.297616 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: 1.019 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: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -115.382547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.382547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.382547 (E_RNA) where: Base-Base interactions energy: -54.456 where: short stacking energy: -54.456 Base-Backbone interact. energy: 0.713 local terms energy: -61.639271 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -320.225519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.225519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.225519 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -118.090 Base-Backbone interact. energy: -1.026 local terms energy: -112.155923 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -308.488282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.488282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.488282 (E_RNA) where: Base-Base interactions energy: -197.012 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.320 local terms energy: -111.156960 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -288.653454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.653454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.653454 (E_RNA) where: Base-Base interactions energy: -180.421 where: short stacking energy: -93.694 Base-Backbone interact. energy: -1.103 local terms energy: -107.130042 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -25.793 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -295.011285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.011285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.011285 (E_RNA) where: Base-Base interactions energy: -190.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.679 local terms energy: -103.899305 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -294.583932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.583932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.583932 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -108.495 Base-Backbone interact. energy: -0.947 local terms energy: -100.481241 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -285.855335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.855335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.855335 (E_RNA) where: Base-Base interactions energy: -187.746 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.023 local terms energy: -98.085711 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -25.782 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: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -215.238057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.238057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.238057 (E_RNA) where: Base-Base interactions energy: -131.114 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.590 local terms energy: -83.533292 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.228 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -214.755686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.755686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.755686 (E_RNA) where: Base-Base interactions energy: -132.242 where: short stacking energy: -75.811 Base-Backbone interact. energy: -1.240 local terms energy: -81.273933 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -16.485 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: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -126.302245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.302245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.302245 (E_RNA) where: Base-Base interactions energy: -54.007 where: short stacking energy: -50.112 Base-Backbone interact. energy: 1.716 local terms energy: -74.010464 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -12.821 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -106.927080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.927080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.927080 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.212 local terms energy: -62.131391 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -318.068177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.068177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.068177 (E_RNA) where: Base-Base interactions energy: -206.822 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.009 local terms energy: -111.237522 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -32.338 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -316.348847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.348847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.348847 (E_RNA) where: Base-Base interactions energy: -205.172 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.316 local terms energy: -110.861349 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -29.898 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -309.568314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.568314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.568314 (E_RNA) where: Base-Base interactions energy: -204.895 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.680 local terms energy: -103.992930 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -30.193 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -299.864334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.864334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.864334 (E_RNA) where: Base-Base interactions energy: -194.987 where: short stacking energy: -107.695 Base-Backbone interact. energy: -0.163 local terms energy: -104.714050 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -281.269523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.269523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.269523 (E_RNA) where: Base-Base interactions energy: -185.289 where: short stacking energy: -98.165 Base-Backbone interact. energy: -0.756 local terms energy: -95.225024 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -23.823 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -266.251848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.251848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.251848 (E_RNA) where: Base-Base interactions energy: -174.249 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.202 local terms energy: -91.800629 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -275.056416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.056416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.056416 (E_RNA) where: Base-Base interactions energy: -177.846 where: short stacking energy: -99.862 Base-Backbone interact. energy: -1.522 local terms energy: -95.688922 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -24.203 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: 353 Temperature: 1.250000 Total energy: -190.397249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.397249 (E_RNA) where: Base-Base interactions energy: -113.888 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.310 local terms energy: -76.198365 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -12.888 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -116.190228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.190228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.190228 (E_RNA) where: Base-Base interactions energy: -49.489 where: short stacking energy: -48.815 Base-Backbone interact. energy: -0.239 local terms energy: -66.461930 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -103.491989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.491989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.491989 (E_RNA) where: Base-Base interactions energy: -47.946 where: short stacking energy: -47.946 Base-Backbone interact. energy: -0.131 local terms energy: -55.414287 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -3.160 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -316.481567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.481567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.481567 (E_RNA) where: Base-Base interactions energy: -204.684 where: short stacking energy: -113.375 Base-Backbone interact. energy: -1.071 local terms energy: -110.726052 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -304.988095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.988095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.988095 (E_RNA) where: Base-Base interactions energy: -196.748 where: short stacking energy: -112.134 Base-Backbone interact. energy: -0.004 local terms energy: -108.236328 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -309.062394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.062394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.062394 (E_RNA) where: Base-Base interactions energy: -198.365 where: short stacking energy: -110.440 Base-Backbone interact. energy: -0.252 local terms energy: -110.445589 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -291.617244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.617244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.617244 (E_RNA) where: Base-Base interactions energy: -185.662 where: short stacking energy: -100.369 Base-Backbone interact. energy: -0.571 local terms energy: -105.383911 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -288.564627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.564627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.564627 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.561 local terms energy: -104.085771 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -279.088493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.088493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.088493 (E_RNA) where: Base-Base interactions energy: -180.436 where: short stacking energy: -100.633 Base-Backbone interact. energy: -0.592 local terms energy: -98.059559 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -201.826867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.826867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.826867 (E_RNA) where: Base-Base interactions energy: -115.223 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.147 local terms energy: -86.456012 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -272.091140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.091140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.091140 (E_RNA) where: Base-Base interactions energy: -175.165 where: short stacking energy: -97.956 Base-Backbone interact. energy: -0.094 local terms energy: -96.831548 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -112.141341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.141341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.141341 (E_RNA) where: Base-Base interactions energy: -45.169 where: short stacking energy: -38.152 Base-Backbone interact. energy: -1.068 local terms energy: -65.903473 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -5.406 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -105.738697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.738697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.738697 (E_RNA) where: Base-Base interactions energy: -45.962 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.339 local terms energy: -59.437803 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -322.669848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.669848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.669848 (E_RNA) where: Base-Base interactions energy: -209.522 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.818 local terms energy: -112.329644 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -310.378977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.378977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.378977 (E_RNA) where: Base-Base interactions energy: -199.431 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.920 local terms energy: -110.027467 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -311.556574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.556574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.556574 (E_RNA) where: Base-Base interactions energy: -203.639 where: short stacking energy: -110.238 Base-Backbone interact. energy: -2.139 local terms energy: -105.778596 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -287.224371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.224371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.224371 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -108.918 Base-Backbone interact. energy: 0.847 local terms energy: -98.983672 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -295.965245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.965245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.965245 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.498 local terms energy: -91.101357 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -214.800764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.800764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.800764 (E_RNA) where: Base-Base interactions energy: -135.570 where: short stacking energy: -75.380 Base-Backbone interact. energy: 1.841 local terms energy: -81.072100 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -11.012 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -284.000646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.000646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.000646 (E_RNA) where: Base-Base interactions energy: -185.973 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.011 local terms energy: -98.016801 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -240.314689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.314689 (E_RNA) where: Base-Base interactions energy: -149.713 where: short stacking energy: -84.567 Base-Backbone interact. energy: -1.181 local terms energy: -89.420524 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -116.409138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.409138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.409138 (E_RNA) where: Base-Base interactions energy: -45.339 where: short stacking energy: -42.234 Base-Backbone interact. energy: 0.560 local terms energy: -71.630492 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -109.088132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.088132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.088132 (E_RNA) where: Base-Base interactions energy: -47.992 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.608 local terms energy: -60.487446 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -7.622 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -319.134792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.134792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.134792 (E_RNA) where: Base-Base interactions energy: -205.022 where: short stacking energy: -119.570 Base-Backbone interact. energy: -1.197 local terms energy: -112.915629 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -324.838574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.838574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.838574 (E_RNA) where: Base-Base interactions energy: -203.667 where: short stacking energy: -115.959 Base-Backbone interact. energy: -2.155 local terms energy: -119.017113 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -312.647350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.647350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.647350 (E_RNA) where: Base-Base interactions energy: -200.069 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.633 local terms energy: -111.945768 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -294.488696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.488696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.488696 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -101.244 Base-Backbone interact. energy: -0.106 local terms energy: -98.316237 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -292.990815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.990815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.990815 (E_RNA) where: Base-Base interactions energy: -180.546 where: short stacking energy: -103.509 Base-Backbone interact. energy: -0.792 local terms energy: -111.652401 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -259.120141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.120141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.120141 (E_RNA) where: Base-Base interactions energy: -169.354 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.148 local terms energy: -89.618892 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -22.689 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -265.450184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.450184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.450184 (E_RNA) where: Base-Base interactions energy: -170.535 where: short stacking energy: -93.793 Base-Backbone interact. energy: 0.350 local terms energy: -95.264685 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -238.868496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.868496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.868496 (E_RNA) where: Base-Base interactions energy: -149.008 where: short stacking energy: -79.857 Base-Backbone interact. energy: -0.409 local terms energy: -89.451233 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -121.277813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.277813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.277813 (E_RNA) where: Base-Base interactions energy: -54.764 where: short stacking energy: -49.236 Base-Backbone interact. energy: 0.051 local terms energy: -66.565104 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -5.715 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -107.699213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.699213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.699213 (E_RNA) where: Base-Base interactions energy: -48.579 where: short stacking energy: -46.881 Base-Backbone interact. energy: -0.428 local terms energy: -58.692504 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: 3.206 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -324.147045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.147045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.147045 (E_RNA) where: Base-Base interactions energy: -213.093 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.718 local terms energy: -110.335679 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -320.710301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.710301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.710301 (E_RNA) where: Base-Base interactions energy: -209.111 where: short stacking energy: -119.631 Base-Backbone interact. energy: -1.047 local terms energy: -110.552404 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -305.240555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.240555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.240555 (E_RNA) where: Base-Base interactions energy: -196.309 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.244 local terms energy: -108.687497 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -293.951166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.951166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.951166 (E_RNA) where: Base-Base interactions energy: -195.846 where: short stacking energy: -110.779 Base-Backbone interact. energy: -0.358 local terms energy: -97.747638 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -298.382961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.382961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.382961 (E_RNA) where: Base-Base interactions energy: -194.476 where: short stacking energy: -107.666 Base-Backbone interact. energy: -0.508 local terms energy: -103.398826 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -29.125 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: 357 Temperature: 1.150000 Total energy: -277.853823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.853823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.853823 (E_RNA) where: Base-Base interactions energy: -178.363 where: short stacking energy: -91.790 Base-Backbone interact. energy: 0.101 local terms energy: -99.591229 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -27.867 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -268.433034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.433034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.433034 (E_RNA) where: Base-Base interactions energy: -172.749 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.733 local terms energy: -94.950949 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -229.425231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.425231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.425231 (E_RNA) where: Base-Base interactions energy: -141.384 where: short stacking energy: -79.707 Base-Backbone interact. energy: -0.138 local terms energy: -87.902635 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -114.039271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.039271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.039271 (E_RNA) where: Base-Base interactions energy: -48.249 where: short stacking energy: -46.761 Base-Backbone interact. energy: -0.490 local terms energy: -65.300255 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -2.825 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -119.099432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.099432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.099432 (E_RNA) where: Base-Base interactions energy: -44.623 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.398 local terms energy: -74.077703 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -323.444638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.444638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444638 (E_RNA) where: Base-Base interactions energy: -211.022 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.201 local terms energy: -112.221213 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -312.342642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.342642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.342642 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.152 local terms energy: -111.586009 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -307.159154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.159154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.159154 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -104.915 Base-Backbone interact. energy: -0.370 local terms energy: -112.041588 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -299.711621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.711621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.711621 (E_RNA) where: Base-Base interactions energy: -195.572 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.255 local terms energy: -103.884430 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -27.705 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: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -283.904845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.904845 (E_RNA) where: Base-Base interactions energy: -183.536 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.262 local terms energy: -100.106363 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -279.145053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.145053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.145053 (E_RNA) where: Base-Base interactions energy: -173.604 where: short stacking energy: -91.854 Base-Backbone interact. energy: -1.042 local terms energy: -104.499298 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -274.645020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.645020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.645020 (E_RNA) where: Base-Base interactions energy: -167.829 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.005 local terms energy: -106.811399 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -207.503285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.503285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.503285 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -72.232 Base-Backbone interact. energy: -0.642 local terms energy: -78.093198 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -124.678855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.678855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.678855 (E_RNA) where: Base-Base interactions energy: -59.721 where: short stacking energy: -59.721 Base-Backbone interact. energy: -0.174 local terms energy: -64.784682 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -122.916604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.916604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.916604 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -52.700 Base-Backbone interact. energy: -0.283 local terms energy: -69.877952 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -10.561 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -326.152782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.152782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.152782 (E_RNA) where: Base-Base interactions energy: -216.103 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.970 local terms energy: -109.079696 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -308.600779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.600779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.600779 (E_RNA) where: Base-Base interactions energy: -192.590 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.593 local terms energy: -115.417555 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -30.604 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -302.534935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.534935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.534935 (E_RNA) where: Base-Base interactions energy: -195.503 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.821 local terms energy: -106.211131 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -306.791631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.791631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.791631 (E_RNA) where: Base-Base interactions energy: -197.846 where: short stacking energy: -115.837 Base-Backbone interact. energy: -0.767 local terms energy: -108.179284 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -284.663969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.663969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.663969 (E_RNA) where: Base-Base interactions energy: -184.568 where: short stacking energy: -96.910 Base-Backbone interact. energy: -1.179 local terms energy: -98.917271 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -280.527538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.527538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.527538 (E_RNA) where: Base-Base interactions energy: -185.917 where: short stacking energy: -98.057 Base-Backbone interact. energy: -0.049 local terms energy: -94.561939 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -272.389911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.389911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.389911 (E_RNA) where: Base-Base interactions energy: -179.871 where: short stacking energy: -98.254 Base-Backbone interact. energy: -1.408 local terms energy: -91.110954 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -209.007641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.007641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.007641 (E_RNA) where: Base-Base interactions energy: -130.934 where: short stacking energy: -72.700 Base-Backbone interact. energy: -1.752 local terms energy: -76.321427 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.404 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: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -124.024678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.024678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.024678 (E_RNA) where: Base-Base interactions energy: -47.846 where: short stacking energy: -47.846 Base-Backbone interact. energy: -0.255 local terms energy: -75.923795 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -14.094 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -109.561337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.561337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.561337 (E_RNA) where: Base-Base interactions energy: -49.092 where: short stacking energy: -44.686 Base-Backbone interact. energy: 0.875 local terms energy: -61.344764 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -319.499045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.499045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.499045 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -110.346 Base-Backbone interact. energy: -1.363 local terms energy: -118.016749 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -31.365 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -313.015992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.015992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.015992 (E_RNA) where: Base-Base interactions energy: -208.158 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.632 local terms energy: -104.226012 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -296.187431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.187431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.187431 (E_RNA) where: Base-Base interactions energy: -190.555 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.483 local terms energy: -105.148682 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -28.059 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -291.832956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.832956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.832956 (E_RNA) where: Base-Base interactions energy: -188.972 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.152 local terms energy: -102.708740 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -282.361946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.361946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.361946 (E_RNA) where: Base-Base interactions energy: -189.445 where: short stacking energy: -101.689 Base-Backbone interact. energy: 0.433 local terms energy: -93.349926 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -280.390165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.390165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.390165 (E_RNA) where: Base-Base interactions energy: -179.502 where: short stacking energy: -101.043 Base-Backbone interact. energy: -0.123 local terms energy: -100.765449 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -25.808 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -222.571279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.571279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.571279 (E_RNA) where: Base-Base interactions energy: -150.535 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.405 local terms energy: -71.631871 where: bonds (distance) C4'-P energy: -5.769 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -238.599068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.599068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.599068 (E_RNA) where: Base-Base interactions energy: -146.780 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.668 local terms energy: -91.151315 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -115.678430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.678430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.678430 (E_RNA) where: Base-Base interactions energy: -44.641 where: short stacking energy: -44.429 Base-Backbone interact. energy: -0.832 local terms energy: -70.205342 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -1.537 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -99.566387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.566387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.566387 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -45.896 Base-Backbone interact. energy: -0.112 local terms energy: -53.557880 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -318.932478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.932478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.932478 (E_RNA) where: Base-Base interactions energy: -209.003 where: short stacking energy: -114.823 Base-Backbone interact. energy: -0.219 local terms energy: -109.710392 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -325.830792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.830792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.830792 (E_RNA) where: Base-Base interactions energy: -212.360 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.820 local terms energy: -112.650549 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -311.246420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.246420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.246420 (E_RNA) where: Base-Base interactions energy: -201.678 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.006 local terms energy: -109.562376 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -292.682804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.682804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.682804 (E_RNA) where: Base-Base interactions energy: -199.048 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.262 local terms energy: -93.372520 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -28.890 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -286.283949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.283949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.283949 (E_RNA) where: Base-Base interactions energy: -186.994 where: short stacking energy: -98.237 Base-Backbone interact. energy: -0.825 local terms energy: -98.465407 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -233.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.395539 (E_RNA) where: Base-Base interactions energy: -146.255 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.369 local terms energy: -86.771015 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -11.624 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -276.508543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.508543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.508543 (E_RNA) where: Base-Base interactions energy: -187.650 where: short stacking energy: -102.661 Base-Backbone interact. energy: -0.001 local terms energy: -88.857648 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -200.755739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.755739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.755739 (E_RNA) where: Base-Base interactions energy: -129.338 where: short stacking energy: -75.221 Base-Backbone interact. energy: -0.795 local terms energy: -70.622488 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -136.753525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.753525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.753525 (E_RNA) where: Base-Base interactions energy: -52.167 where: short stacking energy: -41.707 Base-Backbone interact. energy: 0.663 local terms energy: -85.248843 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -7.509 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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -125.727724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.727724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.727724 (E_RNA) where: Base-Base interactions energy: -61.652 where: short stacking energy: -51.291 Base-Backbone interact. energy: -0.388 local terms energy: -63.687860 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -322.547662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.547662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.547662 (E_RNA) where: Base-Base interactions energy: -220.201 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.004 local terms energy: -102.343075 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -312.242830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.242830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.242830 (E_RNA) where: Base-Base interactions energy: -207.540 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.065 local terms energy: -104.637290 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -26.112 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -307.327186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.327186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.327186 (E_RNA) where: Base-Base interactions energy: -200.139 where: short stacking energy: -113.696 Base-Backbone interact. energy: -1.350 local terms energy: -105.837967 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -310.437280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.437280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.437280 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -110.663 Base-Backbone interact. energy: -0.228 local terms energy: -109.960585 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -33.789 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -294.709910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.709910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.709910 (E_RNA) where: Base-Base interactions energy: -195.283 where: short stacking energy: -106.668 Base-Backbone interact. energy: -0.697 local terms energy: -98.730054 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -238.623824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.623824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.623824 (E_RNA) where: Base-Base interactions energy: -147.058 where: short stacking energy: -102.464 Base-Backbone interact. energy: -0.032 local terms energy: -91.534046 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -24.391 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: 362 Temperature: 1.200000 Total energy: -263.383554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.383554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.383554 (E_RNA) where: Base-Base interactions energy: -184.829 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.089 local terms energy: -78.466206 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -206.526155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.526155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.526155 (E_RNA) where: Base-Base interactions energy: -124.085 where: short stacking energy: -76.969 Base-Backbone interact. energy: 0.488 local terms energy: -82.929558 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -104.341282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.341282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341282 (E_RNA) where: Base-Base interactions energy: -49.944 where: short stacking energy: -48.824 Base-Backbone interact. energy: -2.186 local terms energy: -52.211088 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -1.152 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -107.111902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.111902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.111902 (E_RNA) where: Base-Base interactions energy: -46.941 where: short stacking energy: -46.941 Base-Backbone interact. energy: -0.262 local terms energy: -59.909413 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -312.026803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.026803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.026803 (E_RNA) where: Base-Base interactions energy: -202.430 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.281 local terms energy: -109.315738 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -303.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.155683 (E_RNA) where: Base-Base interactions energy: -194.046 where: short stacking energy: -105.866 Base-Backbone interact. energy: -1.856 local terms energy: -107.253830 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -310.843082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.843082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.843082 (E_RNA) where: Base-Base interactions energy: -202.792 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.001 local terms energy: -108.050464 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -31.727 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: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -304.172900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.172900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.172900 (E_RNA) where: Base-Base interactions energy: -196.939 where: short stacking energy: -108.976 Base-Backbone interact. energy: -1.015 local terms energy: -106.218616 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -25.826 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: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -305.403474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.403474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.403474 (E_RNA) where: Base-Base interactions energy: -196.490 where: short stacking energy: -120.343 Base-Backbone interact. energy: -1.457 local terms energy: -107.455796 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -30.998 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -277.196271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.196271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.196271 (E_RNA) where: Base-Base interactions energy: -184.685 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.603 local terms energy: -91.908979 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -23.586 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -234.174729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.174729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.174729 (E_RNA) where: Base-Base interactions energy: -137.808 where: short stacking energy: -81.569 Base-Backbone interact. energy: -0.905 local terms energy: -95.461487 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -201.167474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.167474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.167474 (E_RNA) where: Base-Base interactions energy: -120.550 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.073 local terms energy: -80.543921 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -111.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.798141 (E_RNA) where: Base-Base interactions energy: -52.453 where: short stacking energy: -48.376 Base-Backbone interact. energy: 0.439 local terms energy: -59.783796 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -5.990 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: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -106.763113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.763113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.763113 (E_RNA) where: Base-Base interactions energy: -33.451 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.088 local terms energy: -73.224896 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -317.076161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.076161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.076161 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -110.866 Base-Backbone interact. energy: -0.121 local terms energy: -115.052501 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -313.434433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.434433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.434433 (E_RNA) where: Base-Base interactions energy: -207.625 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.003 local terms energy: -105.806663 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -306.657130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.657130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.657130 (E_RNA) where: Base-Base interactions energy: -197.331 where: short stacking energy: -112.668 Base-Backbone interact. energy: -1.605 local terms energy: -107.721715 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -299.123437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.123437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.123437 (E_RNA) where: Base-Base interactions energy: -196.828 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.284 local terms energy: -102.011379 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -25.768 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -298.156506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.156506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.156506 (E_RNA) where: Base-Base interactions energy: -188.698 where: short stacking energy: -112.030 Base-Backbone interact. energy: -0.233 local terms energy: -109.225677 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -273.908178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.908178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.908178 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -90.325 Base-Backbone interact. energy: -0.311 local terms energy: -91.583231 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -218.606625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.606625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.606625 (E_RNA) where: Base-Base interactions energy: -131.433 where: short stacking energy: -72.210 Base-Backbone interact. energy: 0.340 local terms energy: -87.513440 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -214.034839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.034839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.034839 (E_RNA) where: Base-Base interactions energy: -128.156 where: short stacking energy: -65.477 Base-Backbone interact. energy: -0.492 local terms energy: -85.386438 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -123.818578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.818578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.818578 (E_RNA) where: Base-Base interactions energy: -55.156 where: short stacking energy: -49.201 Base-Backbone interact. energy: 1.077 local terms energy: -69.739485 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -109.406906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.406906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.406906 (E_RNA) where: Base-Base interactions energy: -51.318 where: short stacking energy: -34.558 Base-Backbone interact. energy: -0.562 local terms energy: -57.526862 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -314.127912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.127912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.127912 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.689 local terms energy: -112.614740 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -311.147840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.147840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147840 (E_RNA) where: Base-Base interactions energy: -206.565 where: short stacking energy: -118.764 Base-Backbone interact. energy: -0.650 local terms energy: -103.932473 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -312.949259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.949259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.949259 (E_RNA) where: Base-Base interactions energy: -203.636 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.698 local terms energy: -108.615554 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -300.463844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.463844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.463844 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.989 local terms energy: -93.771592 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -299.680822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.680822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.680822 (E_RNA) where: Base-Base interactions energy: -196.383 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.417 local terms energy: -102.880914 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -288.531046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.531046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.531046 (E_RNA) where: Base-Base interactions energy: -189.075 where: short stacking energy: -107.672 Base-Backbone interact. energy: -0.220 local terms energy: -99.236235 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -218.057372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.057372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.057372 (E_RNA) where: Base-Base interactions energy: -131.753 where: short stacking energy: -75.815 Base-Backbone interact. energy: -0.410 local terms energy: -85.894845 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -15.318 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -142.709638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.709638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.709638 (E_RNA) where: Base-Base interactions energy: -71.713 where: short stacking energy: -51.876 Base-Backbone interact. energy: -0.286 local terms energy: -70.710578 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -202.512685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.512685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.512685 (E_RNA) where: Base-Base interactions energy: -127.657 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.193 local terms energy: -74.662350 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -115.510058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.510058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.510058 (E_RNA) where: Base-Base interactions energy: -43.093 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.312 local terms energy: -72.104853 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -315.253207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.253207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.253207 (E_RNA) where: Base-Base interactions energy: -196.372 where: short stacking energy: -108.766 Base-Backbone interact. energy: -1.296 local terms energy: -117.584693 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -319.811246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.811246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.811246 (E_RNA) where: Base-Base interactions energy: -198.679 where: short stacking energy: -112.552 Base-Backbone interact. energy: -0.097 local terms energy: -121.035168 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -32.561 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: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -308.910405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.910405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.910405 (E_RNA) where: Base-Base interactions energy: -196.877 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.033 local terms energy: -112.000472 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -29.430 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -304.585104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.585104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.585104 (E_RNA) where: Base-Base interactions energy: -202.488 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.211 local terms energy: -101.885733 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -285.559788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.559788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.559788 (E_RNA) where: Base-Base interactions energy: -187.855 where: short stacking energy: -98.933 Base-Backbone interact. energy: -1.781 local terms energy: -95.923917 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -295.499585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.499585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.499585 (E_RNA) where: Base-Base interactions energy: -190.711 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.416 local terms energy: -104.372318 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -213.885410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.885410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.885410 (E_RNA) where: Base-Base interactions energy: -130.238 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.462 local terms energy: -83.185857 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -141.152397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.152397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.152397 (E_RNA) where: Base-Base interactions energy: -73.106 where: short stacking energy: -73.106 Base-Backbone interact. energy: -0.077 local terms energy: -67.968710 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -202.296326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.296326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.296326 (E_RNA) where: Base-Base interactions energy: -120.068 where: short stacking energy: -77.578 Base-Backbone interact. energy: -1.469 local terms energy: -80.758552 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -15.948 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: 366 Temperature: 1.350000 Total energy: -108.092048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.092048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.092048 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -35.362 Base-Backbone interact. energy: -0.447 local terms energy: -64.704620 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -4.669 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -322.664380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.664380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.664380 (E_RNA) where: Base-Base interactions energy: -208.913 where: short stacking energy: -112.895 Base-Backbone interact. energy: -2.400 local terms energy: -111.350926 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -313.603583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.603583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.603583 (E_RNA) where: Base-Base interactions energy: -199.590 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.650 local terms energy: -113.364235 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -294.812778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812778 (E_RNA) where: Base-Base interactions energy: -188.618 where: short stacking energy: -106.854 Base-Backbone interact. energy: -0.101 local terms energy: -106.094052 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -24.442 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -295.960925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.960925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.960925 (E_RNA) where: Base-Base interactions energy: -192.346 where: short stacking energy: -107.527 Base-Backbone interact. energy: -0.150 local terms energy: -103.464805 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -296.349576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.349576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.349576 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -106.764 Base-Backbone interact. energy: -1.116 local terms energy: -103.266434 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -287.696801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.696801 (E_RNA) where: Base-Base interactions energy: -186.942 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.777 local terms energy: -99.978133 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -216.472483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.472483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.472483 (E_RNA) where: Base-Base interactions energy: -135.524 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.638 local terms energy: -80.310051 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -184.103960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.103960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.103960 (E_RNA) where: Base-Base interactions energy: -115.912 where: short stacking energy: -59.442 Base-Backbone interact. energy: 1.858 local terms energy: -70.049888 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -7.938 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -124.372194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.372194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.372194 (E_RNA) where: Base-Base interactions energy: -54.444 where: short stacking energy: -52.956 Base-Backbone interact. energy: -0.137 local terms energy: -69.790510 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -105.842427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.842427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.842427 (E_RNA) where: Base-Base interactions energy: -37.470 where: short stacking energy: -31.286 Base-Backbone interact. energy: 1.357 local terms energy: -69.729182 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.336 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: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -334.028701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.028701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.028701 (E_RNA) where: Base-Base interactions energy: -213.306 where: short stacking energy: -124.977 Base-Backbone interact. energy: -0.000 local terms energy: -120.722223 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -301.365512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.365512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.365512 (E_RNA) where: Base-Base interactions energy: -193.128 where: short stacking energy: -101.038 Base-Backbone interact. energy: -1.466 local terms energy: -106.771222 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -24.709 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: 368 Temperature: 1.000000 Total energy: -304.059370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.059370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.059370 (E_RNA) where: Base-Base interactions energy: -194.456 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.629 local terms energy: -108.973848 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -299.424930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.424930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.424930 (E_RNA) where: Base-Base interactions energy: -201.062 where: short stacking energy: -111.760 Base-Backbone interact. energy: -0.584 local terms energy: -97.779064 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -287.492856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.492856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.492856 (E_RNA) where: Base-Base interactions energy: -192.353 where: short stacking energy: -108.445 Base-Backbone interact. energy: -0.084 local terms energy: -95.056277 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -23.642 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -270.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.949668 (E_RNA) where: Base-Base interactions energy: -174.594 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.635 local terms energy: -95.720501 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -187.247002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.247002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.247002 (E_RNA) where: Base-Base interactions energy: -115.051 where: short stacking energy: -56.853 Base-Backbone interact. energy: -0.514 local terms energy: -71.682346 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -9.277 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -197.302350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.302350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.302350 (E_RNA) where: Base-Base interactions energy: -107.485 where: short stacking energy: -54.832 Base-Backbone interact. energy: -0.085 local terms energy: -89.731834 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -19.572 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: 368 Temperature: 1.300000 Total energy: -119.647521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.647521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.647521 (E_RNA) where: Base-Base interactions energy: -50.416 where: short stacking energy: -49.928 Base-Backbone interact. energy: -0.152 local terms energy: -69.079648 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -116.209549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.209549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.209549 (E_RNA) where: Base-Base interactions energy: -49.997 where: short stacking energy: -41.764 Base-Backbone interact. energy: -0.363 local terms energy: -65.849839 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -10.860 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -332.995928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.995928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.995928 (E_RNA) where: Base-Base interactions energy: -218.721 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.301 local terms energy: -113.973916 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -29.389 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -305.153650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.153650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.153650 (E_RNA) where: Base-Base interactions energy: -204.336 where: short stacking energy: -105.086 Base-Backbone interact. energy: -0.377 local terms energy: -100.440647 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -28.518 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -306.439377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.439377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.439377 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -113.406 Base-Backbone interact. energy: -1.992 local terms energy: -101.682181 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -304.193933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.193933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.193933 (E_RNA) where: Base-Base interactions energy: -203.923 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.002 local terms energy: -100.269078 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -296.986432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.986432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.986432 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.413 local terms energy: -95.463601 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -203.024485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.024485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.024485 (E_RNA) where: Base-Base interactions energy: -112.323 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.015 local terms energy: -90.686798 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -11.800 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -240.739700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.739700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.739700 (E_RNA) where: Base-Base interactions energy: -150.677 where: short stacking energy: -87.358 Base-Backbone interact. energy: -1.395 local terms energy: -88.667722 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -122.865633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.865633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.865633 (E_RNA) where: Base-Base interactions energy: -51.723 where: short stacking energy: -37.232 Base-Backbone interact. energy: -0.094 local terms energy: -71.049233 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -208.989062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.989062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.989062 (E_RNA) where: Base-Base interactions energy: -133.686 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.891 local terms energy: -74.412188 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -113.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.093913 (E_RNA) where: Base-Base interactions energy: -45.916 where: short stacking energy: -44.649 Base-Backbone interact. energy: 0.361 local terms energy: -67.538223 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -322.790468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.790468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.790468 (E_RNA) where: Base-Base interactions energy: -210.230 where: short stacking energy: -117.352 Base-Backbone interact. energy: -0.949 local terms energy: -111.612014 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -32.700 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: 370 Temperature: 0.950000 Total energy: -300.679129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.679129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.679129 (E_RNA) where: Base-Base interactions energy: -195.438 where: short stacking energy: -108.503 Base-Backbone interact. energy: 0.017 local terms energy: -105.258591 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -302.225534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.225534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.225534 (E_RNA) where: Base-Base interactions energy: -194.837 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.351 local terms energy: -107.037122 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -298.553895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.553895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.553895 (E_RNA) where: Base-Base interactions energy: -189.834 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.657 local terms energy: -108.063238 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -27.249 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -287.446615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.446615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.446615 (E_RNA) where: Base-Base interactions energy: -191.068 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.287 local terms energy: -96.092110 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -23.322 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -229.683580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.683580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.683580 (E_RNA) where: Base-Base interactions energy: -138.120 where: short stacking energy: -79.892 Base-Backbone interact. energy: -0.432 local terms energy: -91.130949 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -270.428946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.428946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.428946 (E_RNA) where: Base-Base interactions energy: -172.586 where: short stacking energy: -97.206 Base-Backbone interact. energy: -0.226 local terms energy: -97.616474 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -123.236040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.236040 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.498 local terms energy: -62.221683 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -191.355843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.355843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.355843 (E_RNA) where: Base-Base interactions energy: -126.428 where: short stacking energy: -72.758 Base-Backbone interact. energy: -2.167 local terms energy: -62.761045 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -113.843418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.843418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.843418 (E_RNA) where: Base-Base interactions energy: -64.110 where: short stacking energy: -32.270 Base-Backbone interact. energy: -0.782 local terms energy: -48.951661 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -9.621 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -324.592908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.592908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.592908 (E_RNA) where: Base-Base interactions energy: -208.444 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.574 local terms energy: -115.574537 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -303.897533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.897533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.897533 (E_RNA) where: Base-Base interactions energy: -205.261 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.458 local terms energy: -98.178873 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -288.455138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.455138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.455138 (E_RNA) where: Base-Base interactions energy: -183.832 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.172 local terms energy: -104.451120 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -22.515 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -292.572800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.572800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.572800 (E_RNA) where: Base-Base interactions energy: -189.181 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.013 local terms energy: -103.378817 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -299.718102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.718102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.718102 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.043 local terms energy: -99.510299 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -287.870196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.870196 (E_RNA) where: Base-Base interactions energy: -192.467 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.070 local terms energy: -95.333307 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -232.200831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.200831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.200831 (E_RNA) where: Base-Base interactions energy: -139.689 where: short stacking energy: -74.490 Base-Backbone interact. energy: -0.331 local terms energy: -92.180659 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -226.982303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.982303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.982303 (E_RNA) where: Base-Base interactions energy: -144.997 where: short stacking energy: -75.528 Base-Backbone interact. energy: -0.292 local terms energy: -81.693079 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -114.548314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.548314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.548314 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -37.140 Base-Backbone interact. energy: -0.057 local terms energy: -70.273701 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -126.323919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.323919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.323919 (E_RNA) where: Base-Base interactions energy: -62.871 where: short stacking energy: -59.050 Base-Backbone interact. energy: -0.032 local terms energy: -63.420607 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -4.064 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -326.451209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.451209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.451209 (E_RNA) where: Base-Base interactions energy: -212.743 where: short stacking energy: -123.616 Base-Backbone interact. energy: -0.459 local terms energy: -113.249584 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -318.889622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.889622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.889622 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.293 local terms energy: -113.298832 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -304.840071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.840071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.840071 (E_RNA) where: Base-Base interactions energy: -198.753 where: short stacking energy: -110.095 Base-Backbone interact. energy: -3.126 local terms energy: -102.961149 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -28.680 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -294.798807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.798807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.798807 (E_RNA) where: Base-Base interactions energy: -190.296 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.748 local terms energy: -103.755633 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -29.168 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: 372 Temperature: 1.100000 Total energy: -285.515086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.515086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.515086 (E_RNA) where: Base-Base interactions energy: -195.812 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.025 local terms energy: -89.678870 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -305.640009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.640009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.640009 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.575 local terms energy: -103.039247 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -235.496465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.496465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.496465 (E_RNA) where: Base-Base interactions energy: -146.445 where: short stacking energy: -80.558 Base-Backbone interact. energy: -0.196 local terms energy: -88.856029 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -20.438 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: 372 Temperature: 1.250000 Total energy: -240.006513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.006513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.006513 (E_RNA) where: Base-Base interactions energy: -155.116 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.171 local terms energy: -84.719491 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -9.256 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -114.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.595235 (E_RNA) where: Base-Base interactions energy: -53.471 where: short stacking energy: -33.251 Base-Backbone interact. energy: -0.887 local terms energy: -60.237640 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: 2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -106.378234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.378234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.378234 (E_RNA) where: Base-Base interactions energy: -42.947 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.206 local terms energy: -63.225108 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -328.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.184282 (E_RNA) where: Base-Base interactions energy: -212.657 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.905 local terms energy: -114.622502 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -313.966895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.966895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.966895 (E_RNA) where: Base-Base interactions energy: -198.457 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.313 local terms energy: -115.196789 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -314.380199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.380199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.380199 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -118.340 Base-Backbone interact. energy: -0.428 local terms energy: -105.305576 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -285.991713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.991713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.991713 (E_RNA) where: Base-Base interactions energy: -185.597 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.771 local terms energy: -99.623045 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -288.931301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.931301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.931301 (E_RNA) where: Base-Base interactions energy: -192.764 where: short stacking energy: -109.204 Base-Backbone interact. energy: -1.496 local terms energy: -94.671269 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -25.654 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: 373 Temperature: 1.150000 Total energy: -281.256208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.256208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.256208 (E_RNA) where: Base-Base interactions energy: -188.389 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.733 local terms energy: -92.133933 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -225.515411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.515411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.515411 (E_RNA) where: Base-Base interactions energy: -132.670 where: short stacking energy: -72.663 Base-Backbone interact. energy: -0.937 local terms energy: -91.908121 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -224.603937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.603937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.603937 (E_RNA) where: Base-Base interactions energy: -126.866 where: short stacking energy: -81.712 Base-Backbone interact. energy: -0.049 local terms energy: -97.688786 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -129.032569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.032569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.032569 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -44.170 Base-Backbone interact. energy: 1.143 local terms energy: -82.412625 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -11.593 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -107.052974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.052974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.052974 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -50.295 Base-Backbone interact. energy: 0.892 local terms energy: -59.050164 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -5.141 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -318.332645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.332645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.332645 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -116.155 Base-Backbone interact. energy: -0.003 local terms energy: -113.980168 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -29.518 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -318.916754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.916754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.916754 (E_RNA) where: Base-Base interactions energy: -210.793 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.383 local terms energy: -107.740192 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -29.996 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -300.978412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.978412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.978412 (E_RNA) where: Base-Base interactions energy: -193.553 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.466 local terms energy: -106.959783 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -295.240258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.240258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.240258 (E_RNA) where: Base-Base interactions energy: -192.045 where: short stacking energy: -102.862 Base-Backbone interact. energy: -1.061 local terms energy: -102.134443 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -27.748 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -282.304512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.304512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.304512 (E_RNA) where: Base-Base interactions energy: -172.069 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.039 local terms energy: -110.196935 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -287.228464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.228464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.228464 (E_RNA) where: Base-Base interactions energy: -190.028 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.874 local terms energy: -96.326703 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -30.194 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -218.276113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.276113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.276113 (E_RNA) where: Base-Base interactions energy: -132.265 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.758 local terms energy: -85.253007 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -15.325 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -202.603166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.603166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.603166 (E_RNA) where: Base-Base interactions energy: -129.271 where: short stacking energy: -71.236 Base-Backbone interact. energy: -0.268 local terms energy: -73.064599 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -130.867792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.867792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.867792 (E_RNA) where: Base-Base interactions energy: -56.493 where: short stacking energy: -58.593 Base-Backbone interact. energy: -0.255 local terms energy: -74.120549 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -106.118478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.118478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.118478 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -39.332 Base-Backbone interact. energy: -0.051 local terms energy: -64.049720 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -317.170955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.170955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.170955 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -102.029 Base-Backbone interact. energy: -1.157 local terms energy: -109.891725 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -302.980694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.980694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.980694 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.312 local terms energy: -102.620716 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -26.629 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -290.236142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.236142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.236142 (E_RNA) where: Base-Base interactions energy: -192.028 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.033 local terms energy: -98.175119 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -312.073034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.073034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.073034 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.124 local terms energy: -102.442254 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -288.434007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.434007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.434007 (E_RNA) where: Base-Base interactions energy: -185.569 where: short stacking energy: -105.098 Base-Backbone interact. energy: 1.938 local terms energy: -104.803640 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -27.375 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: 375 Temperature: 1.150000 Total energy: -280.723244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.723244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.723244 (E_RNA) where: Base-Base interactions energy: -175.614 where: short stacking energy: -100.391 Base-Backbone interact. energy: -1.437 local terms energy: -103.672923 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -24.735 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -230.040122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.040122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.040122 (E_RNA) where: Base-Base interactions energy: -141.519 where: short stacking energy: -85.909 Base-Backbone interact. energy: -0.983 local terms energy: -87.538558 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -223.600167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.600167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.600167 (E_RNA) where: Base-Base interactions energy: -135.630 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.420 local terms energy: -87.550233 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -21.646 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -111.295300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.295300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.295300 (E_RNA) where: Base-Base interactions energy: -36.923 where: short stacking energy: -37.038 Base-Backbone interact. energy: -0.270 local terms energy: -74.102236 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.949 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -115.239775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.239775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.239775 (E_RNA) where: Base-Base interactions energy: -42.576 where: short stacking energy: -42.198 Base-Backbone interact. energy: -0.242 local terms energy: -72.421644 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -319.567095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.567095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.567095 (E_RNA) where: Base-Base interactions energy: -206.149 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.992 local terms energy: -112.425334 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -313.684590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.684590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.684590 (E_RNA) where: Base-Base interactions energy: -204.889 where: short stacking energy: -115.847 Base-Backbone interact. energy: -1.845 local terms energy: -106.950577 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -311.885706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.885706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.885706 (E_RNA) where: Base-Base interactions energy: -213.821 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.366 local terms energy: -97.698076 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -290.096825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.096825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.096825 (E_RNA) where: Base-Base interactions energy: -183.741 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.592 local terms energy: -105.763629 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -292.321200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.321200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.321200 (E_RNA) where: Base-Base interactions energy: -187.077 where: short stacking energy: -99.434 Base-Backbone interact. energy: -1.056 local terms energy: -104.188809 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -277.645402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.645402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.645402 (E_RNA) where: Base-Base interactions energy: -180.520 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.007 local terms energy: -97.119006 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -220.505027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.505027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.505027 (E_RNA) where: Base-Base interactions energy: -137.062 where: short stacking energy: -80.808 Base-Backbone interact. energy: -0.602 local terms energy: -82.840509 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -10.013 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -261.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.244096 (E_RNA) where: Base-Base interactions energy: -161.289 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.057 local terms energy: -99.898568 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -137.751518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.751518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.751518 (E_RNA) where: Base-Base interactions energy: -68.429 where: short stacking energy: -46.577 Base-Backbone interact. energy: -0.131 local terms energy: -69.190784 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -121.951549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.951549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.951549 (E_RNA) where: Base-Base interactions energy: -42.791 where: short stacking energy: -42.791 Base-Backbone interact. energy: -0.104 local terms energy: -79.056547 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.721 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -319.694741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.694741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.694741 (E_RNA) where: Base-Base interactions energy: -205.351 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.487 local terms energy: -113.857725 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -314.216637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.216637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.216637 (E_RNA) where: Base-Base interactions energy: -199.366 where: short stacking energy: -108.932 Base-Backbone interact. energy: 1.320 local terms energy: -116.170650 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -300.480267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.480267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.480267 (E_RNA) where: Base-Base interactions energy: -198.834 where: short stacking energy: -119.043 Base-Backbone interact. energy: -1.556 local terms energy: -100.090859 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -292.355033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.355033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.355033 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -93.583 Base-Backbone interact. energy: 1.165 local terms energy: -101.494686 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -26.885 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: 377 Temperature: 1.100000 Total energy: -302.493419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.493419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.493419 (E_RNA) where: Base-Base interactions energy: -189.155 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.883 local terms energy: -112.455943 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -275.910380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.910380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.910380 (E_RNA) where: Base-Base interactions energy: -183.305 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.687 local terms energy: -91.918296 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -232.761433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.761433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.761433 (E_RNA) where: Base-Base interactions energy: -147.758 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.260 local terms energy: -84.743103 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -14.254 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -228.770591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.770591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.770591 (E_RNA) where: Base-Base interactions energy: -142.045 where: short stacking energy: -78.854 Base-Backbone interact. energy: -1.707 local terms energy: -85.017869 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -119.670611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.670611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.670611 (E_RNA) where: Base-Base interactions energy: -45.803 where: short stacking energy: -45.803 Base-Backbone interact. energy: -0.099 local terms energy: -73.768415 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -121.698362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.698362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.698362 (E_RNA) where: Base-Base interactions energy: -43.413 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.011 local terms energy: -78.274333 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -313.354862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.354862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.354862 (E_RNA) where: Base-Base interactions energy: -202.807 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.915 local terms energy: -109.633027 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -317.945907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.945907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.945907 (E_RNA) where: Base-Base interactions energy: -207.755 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.868 local terms energy: -109.322475 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -312.394266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.394266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.394266 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.993 local terms energy: -107.872432 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -297.292155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.292155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.292155 (E_RNA) where: Base-Base interactions energy: -187.183 where: short stacking energy: -103.264 Base-Backbone interact. energy: 0.168 local terms energy: -110.277018 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -294.634953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.634953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.634953 (E_RNA) where: Base-Base interactions energy: -189.675 where: short stacking energy: -99.624 Base-Backbone interact. energy: -1.086 local terms energy: -103.874417 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -287.879541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.879541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.879541 (E_RNA) where: Base-Base interactions energy: -190.956 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.315 local terms energy: -96.608794 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -29.015 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: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -211.498790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498790 (E_RNA) where: Base-Base interactions energy: -139.098 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.017 local terms energy: -72.418262 where: bonds (distance) C4'-P energy: -7.835 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -243.754021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.754021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.754021 (E_RNA) where: Base-Base interactions energy: -163.367 where: short stacking energy: -89.638 Base-Backbone interact. energy: -0.222 local terms energy: -80.165403 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -124.521169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.521169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.521169 (E_RNA) where: Base-Base interactions energy: -55.859 where: short stacking energy: -46.845 Base-Backbone interact. energy: -0.199 local terms energy: -68.462972 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: 0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -115.321939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.321939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.321939 (E_RNA) where: Base-Base interactions energy: -44.846 where: short stacking energy: -40.451 Base-Backbone interact. energy: -0.257 local terms energy: -70.218523 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -3.106 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -319.108002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.108002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.108002 (E_RNA) where: Base-Base interactions energy: -208.006 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.017 local terms energy: -111.084662 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -326.379524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.379524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.379524 (E_RNA) where: Base-Base interactions energy: -211.238 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.887 local terms energy: -114.254447 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -28.802 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -309.606028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.606028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.606028 (E_RNA) where: Base-Base interactions energy: -196.843 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.478 local terms energy: -112.284578 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -290.340469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.340469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.340469 (E_RNA) where: Base-Base interactions energy: -192.469 where: short stacking energy: -101.418 Base-Backbone interact. energy: 0.705 local terms energy: -98.576323 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -294.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748547 (E_RNA) where: Base-Base interactions energy: -191.876 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.350 local terms energy: -102.521743 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -27.686 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -278.281361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.281361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.281361 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -100.211 Base-Backbone interact. energy: -0.180 local terms energy: -91.138857 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -28.068 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: 379 Temperature: 1.200000 Total energy: -260.197673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.197673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.197673 (E_RNA) where: Base-Base interactions energy: -174.228 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.511 local terms energy: -85.459006 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -243.426217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.426217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.426217 (E_RNA) where: Base-Base interactions energy: -167.938 where: short stacking energy: -90.953 Base-Backbone interact. energy: -0.738 local terms energy: -74.749905 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -137.422521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.422521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.422521 (E_RNA) where: Base-Base interactions energy: -68.675 where: short stacking energy: -63.643 Base-Backbone interact. energy: -0.403 local terms energy: -68.343786 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -110.878807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.878807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.878807 (E_RNA) where: Base-Base interactions energy: -49.048 where: short stacking energy: -44.268 Base-Backbone interact. energy: 1.964 local terms energy: -63.794699 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -9.968 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -312.974544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.974544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.974544 (E_RNA) where: Base-Base interactions energy: -202.523 where: short stacking energy: -108.326 Base-Backbone interact. energy: -1.122 local terms energy: -109.330219 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -26.586 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -307.049906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.049906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.049906 (E_RNA) where: Base-Base interactions energy: -196.649 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.737 local terms energy: -109.663590 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -305.356729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.356729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.356729 (E_RNA) where: Base-Base interactions energy: -200.358 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.038 local terms energy: -104.961586 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -297.013294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.013294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.013294 (E_RNA) where: Base-Base interactions energy: -200.732 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.143 local terms energy: -96.138501 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -295.901005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.901005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.901005 (E_RNA) where: Base-Base interactions energy: -197.470 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.185 local terms energy: -98.245750 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -280.454215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.454215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.454215 (E_RNA) where: Base-Base interactions energy: -180.731 where: short stacking energy: -93.110 Base-Backbone interact. energy: -0.365 local terms energy: -99.357703 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -256.294468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.294468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.294468 (E_RNA) where: Base-Base interactions energy: -155.971 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.368 local terms energy: -99.955833 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -217.325762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.325762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.325762 (E_RNA) where: Base-Base interactions energy: -127.582 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.620 local terms energy: -89.123777 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -21.031 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -118.887445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.887445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.887445 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -41.964 Base-Backbone interact. energy: 0.106 local terms energy: -67.951464 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -109.405055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.405055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.405055 (E_RNA) where: Base-Base interactions energy: -41.369 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.205 local terms energy: -67.830986 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -7.995 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -320.086258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.086258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.086258 (E_RNA) where: Base-Base interactions energy: -204.479 where: short stacking energy: -107.880 Base-Backbone interact. energy: -2.262 local terms energy: -113.344440 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -313.973179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.973179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973179 (E_RNA) where: Base-Base interactions energy: -199.122 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.280 local terms energy: -114.570477 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -291.471481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.471481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.471481 (E_RNA) where: Base-Base interactions energy: -186.391 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.685 local terms energy: -104.395600 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -311.292328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.292328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.292328 (E_RNA) where: Base-Base interactions energy: -200.349 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.003 local terms energy: -110.939745 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -30.505 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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -278.617422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.617422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.617422 (E_RNA) where: Base-Base interactions energy: -187.424 where: short stacking energy: -99.032 Base-Backbone interact. energy: -0.698 local terms energy: -90.495898 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -285.870413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.870413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.870413 (E_RNA) where: Base-Base interactions energy: -183.169 where: short stacking energy: -104.861 Base-Backbone interact. energy: -0.723 local terms energy: -101.978228 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -27.755 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: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -272.461398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.461398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.461398 (E_RNA) where: Base-Base interactions energy: -167.143 where: short stacking energy: -88.590 Base-Backbone interact. energy: -1.221 local terms energy: -104.098099 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -269.989787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.989787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.989787 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -88.014 Base-Backbone interact. energy: -1.424 local terms energy: -99.017099 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -126.821426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.821426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.821426 (E_RNA) where: Base-Base interactions energy: -57.795 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.292 local terms energy: -68.733954 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -104.521841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.521841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.521841 (E_RNA) where: Base-Base interactions energy: -37.956 where: short stacking energy: -38.461 Base-Backbone interact. energy: 1.362 local terms energy: -67.928758 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -7.705 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: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -325.144417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.144417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.144417 (E_RNA) where: Base-Base interactions energy: -212.537 where: short stacking energy: -123.760 Base-Backbone interact. energy: -0.311 local terms energy: -112.296154 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -32.747 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -320.676091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.676091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.676091 (E_RNA) where: Base-Base interactions energy: -206.753 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.334 local terms energy: -113.589257 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -307.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.340536 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -105.439 Base-Backbone interact. energy: -0.367 local terms energy: -110.549886 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -27.982 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -294.464305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.464305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.464305 (E_RNA) where: Base-Base interactions energy: -179.926 where: short stacking energy: -101.106 Base-Backbone interact. energy: -0.584 local terms energy: -113.954473 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -290.172749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.172749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.172749 (E_RNA) where: Base-Base interactions energy: -189.186 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.387 local terms energy: -100.599151 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -269.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.405067 (E_RNA) where: Base-Base interactions energy: -172.755 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.205 local terms energy: -96.445284 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -249.302372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.302372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.302372 (E_RNA) where: Base-Base interactions energy: -153.897 where: short stacking energy: -79.280 Base-Backbone interact. energy: -1.306 local terms energy: -94.099320 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -273.894857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.894857 (E_RNA) where: Base-Base interactions energy: -178.823 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.275 local terms energy: -94.796480 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -125.013803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.013803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.013803 (E_RNA) where: Base-Base interactions energy: -56.237 where: short stacking energy: -54.434 Base-Backbone interact. energy: -0.467 local terms energy: -68.309544 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -3.340 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -105.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984516 (E_RNA) where: Base-Base interactions energy: -51.957 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.101 local terms energy: -53.926347 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -317.275189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.275189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.275189 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.052 local terms energy: -113.274227 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -308.584136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.584136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.584136 (E_RNA) where: Base-Base interactions energy: -196.018 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.633 local terms energy: -111.932994 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -297.384225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.384225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.384225 (E_RNA) where: Base-Base interactions energy: -202.165 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.369 local terms energy: -94.850397 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -23.530 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -283.843920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.843920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.843920 (E_RNA) where: Base-Base interactions energy: -182.997 where: short stacking energy: -95.682 Base-Backbone interact. energy: -1.016 local terms energy: -99.831013 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -291.370261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.370261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.370261 (E_RNA) where: Base-Base interactions energy: -182.415 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.216 local terms energy: -108.739207 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -273.037351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.037351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.037351 (E_RNA) where: Base-Base interactions energy: -180.151 where: short stacking energy: -97.561 Base-Backbone interact. energy: -0.005 local terms energy: -92.881289 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -207.939693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.939693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.939693 (E_RNA) where: Base-Base interactions energy: -122.269 where: short stacking energy: -69.197 Base-Backbone interact. energy: 0.368 local terms energy: -86.038882 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.403 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: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -262.987351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.987351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.987351 (E_RNA) where: Base-Base interactions energy: -172.329 where: short stacking energy: -99.425 Base-Backbone interact. energy: -1.446 local terms energy: -89.211646 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -141.097572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.097572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.097572 (E_RNA) where: Base-Base interactions energy: -68.028 where: short stacking energy: -63.034 Base-Backbone interact. energy: 2.222 local terms energy: -75.291996 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -11.460 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -121.686567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.686567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.686567 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -42.204 Base-Backbone interact. energy: -0.448 local terms energy: -68.517600 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -319.888612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.888612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.888612 (E_RNA) where: Base-Base interactions energy: -207.416 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.081 local terms energy: -112.391689 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -30.286 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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -311.774811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774811 (E_RNA) where: Base-Base interactions energy: -197.859 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.328 local terms energy: -113.587759 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -28.561 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: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -296.136208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.136208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.136208 (E_RNA) where: Base-Base interactions energy: -196.014 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.431 local terms energy: -99.690801 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -302.638322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.638322 (E_RNA) where: Base-Base interactions energy: -203.888 where: short stacking energy: -109.949 Base-Backbone interact. energy: -0.656 local terms energy: -98.094591 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -282.070029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.070029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.070029 (E_RNA) where: Base-Base interactions energy: -182.503 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.501 local terms energy: -99.065751 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -25.068 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -285.179803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.179803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.179803 (E_RNA) where: Base-Base interactions energy: -180.207 where: short stacking energy: -105.417 Base-Backbone interact. energy: 0.822 local terms energy: -105.794759 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -245.704179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.704179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.704179 (E_RNA) where: Base-Base interactions energy: -160.846 where: short stacking energy: -86.063 Base-Backbone interact. energy: -0.601 local terms energy: -84.257016 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -205.754233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.754233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.754233 (E_RNA) where: Base-Base interactions energy: -123.811 where: short stacking energy: -74.759 Base-Backbone interact. energy: -2.284 local terms energy: -79.658854 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -124.871575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.871575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.871575 (E_RNA) where: Base-Base interactions energy: -55.685 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.086 local terms energy: -69.100492 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -147.927887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.927887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.927887 (E_RNA) where: Base-Base interactions energy: -70.848 where: short stacking energy: -39.283 Base-Backbone interact. energy: -0.790 local terms energy: -76.289502 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -319.054940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.054940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.054940 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.173 local terms energy: -118.046494 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -307.107017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.107017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.107017 (E_RNA) where: Base-Base interactions energy: -206.858 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.007 local terms energy: -100.242487 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -314.512683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.512683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.512683 (E_RNA) where: Base-Base interactions energy: -209.482 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.056 local terms energy: -104.974838 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -309.474462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.474462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.474462 (E_RNA) where: Base-Base interactions energy: -201.151 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.053 local terms energy: -108.270852 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -291.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.377653 (E_RNA) where: Base-Base interactions energy: -189.069 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.190 local terms energy: -102.118227 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -255.368480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.368480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.368480 (E_RNA) where: Base-Base interactions energy: -164.857 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.088 local terms energy: -90.423329 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -279.768044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.768044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.768044 (E_RNA) where: Base-Base interactions energy: -190.874 where: short stacking energy: -109.845 Base-Backbone interact. energy: -0.943 local terms energy: -87.950433 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -206.989619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.989619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.989619 (E_RNA) where: Base-Base interactions energy: -123.486 where: short stacking energy: -78.778 Base-Backbone interact. energy: 1.215 local terms energy: -84.719445 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -116.985593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.985593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.985593 (E_RNA) where: Base-Base interactions energy: -42.867 where: short stacking energy: -38.923 Base-Backbone interact. energy: -0.374 local terms energy: -73.744717 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -143.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.750508 (E_RNA) where: Base-Base interactions energy: -67.395 where: short stacking energy: -43.535 Base-Backbone interact. energy: -2.811 local terms energy: -73.544830 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -323.963168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.963168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.963168 (E_RNA) where: Base-Base interactions energy: -215.816 where: short stacking energy: -118.743 Base-Backbone interact. energy: -1.087 local terms energy: -107.060403 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -29.262 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -309.258546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.258546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.258546 (E_RNA) where: Base-Base interactions energy: -203.783 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.532 local terms energy: -104.943282 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -313.738819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.738819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.738819 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.722 local terms energy: -109.715769 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -295.750187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.750187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.750187 (E_RNA) where: Base-Base interactions energy: -190.321 where: short stacking energy: -107.402 Base-Backbone interact. energy: -1.273 local terms energy: -104.156252 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -286.890356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.890356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.890356 (E_RNA) where: Base-Base interactions energy: -183.173 where: short stacking energy: -105.783 Base-Backbone interact. energy: -1.154 local terms energy: -102.563651 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -275.775463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.775463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.775463 (E_RNA) where: Base-Base interactions energy: -176.296 where: short stacking energy: -92.619 Base-Backbone interact. energy: -0.009 local terms energy: -99.470729 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -282.150302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.150302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.150302 (E_RNA) where: Base-Base interactions energy: -190.170 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.789 local terms energy: -91.191847 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -199.195587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.195587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.195587 (E_RNA) where: Base-Base interactions energy: -127.614 where: short stacking energy: -70.911 Base-Backbone interact. energy: 0.207 local terms energy: -71.788626 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -116.078175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.078175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.078175 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -48.814 Base-Backbone interact. energy: -0.518 local terms energy: -63.772716 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -11.146 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -113.632467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.632467 (E_RNA) where: Base-Base interactions energy: -49.242 where: short stacking energy: -46.798 Base-Backbone interact. energy: -0.391 local terms energy: -64.000129 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -319.602725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.602725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.602725 (E_RNA) where: Base-Base interactions energy: -211.727 where: short stacking energy: -119.817 Base-Backbone interact. energy: -0.791 local terms energy: -107.084996 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -29.803 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -321.037944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.037944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.037944 (E_RNA) where: Base-Base interactions energy: -205.810 where: short stacking energy: -123.249 Base-Backbone interact. energy: 0.514 local terms energy: -115.742064 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -301.925860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.925860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.925860 (E_RNA) where: Base-Base interactions energy: -194.447 where: short stacking energy: -111.149 Base-Backbone interact. energy: 0.046 local terms energy: -107.525285 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -294.112327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.112327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.112327 (E_RNA) where: Base-Base interactions energy: -190.638 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.047 local terms energy: -103.427097 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -283.757744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.757744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.757744 (E_RNA) where: Base-Base interactions energy: -188.954 where: short stacking energy: -101.970 Base-Backbone interact. energy: -0.573 local terms energy: -94.230595 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -265.959456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.959456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.959456 (E_RNA) where: Base-Base interactions energy: -178.386 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.041 local terms energy: -87.531700 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -278.092126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.092126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.092126 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.003 local terms energy: -103.774461 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -29.617 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -209.484249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.484249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.484249 (E_RNA) where: Base-Base interactions energy: -124.746 where: short stacking energy: -63.358 Base-Backbone interact. energy: -0.782 local terms energy: -83.956504 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -119.723218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.723218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.723218 (E_RNA) where: Base-Base interactions energy: -50.510 where: short stacking energy: -42.626 Base-Backbone interact. energy: -0.096 local terms energy: -69.116440 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -12.189 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -114.746412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.746412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.746412 (E_RNA) where: Base-Base interactions energy: -56.607 where: short stacking energy: -35.744 Base-Backbone interact. energy: -0.185 local terms energy: -57.954851 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -325.288447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.288447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.288447 (E_RNA) where: Base-Base interactions energy: -205.029 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.257 local terms energy: -120.002534 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -313.842961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.842961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.842961 (E_RNA) where: Base-Base interactions energy: -192.534 where: short stacking energy: -110.035 Base-Backbone interact. energy: -1.134 local terms energy: -120.174851 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -30.187 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -288.925407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.925407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.925407 (E_RNA) where: Base-Base interactions energy: -183.124 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.757 local terms energy: -105.044113 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -305.471612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.471612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471612 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.047 local terms energy: -105.327768 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -296.265358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.265358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.265358 (E_RNA) where: Base-Base interactions energy: -197.440 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.284 local terms energy: -98.541282 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -285.526684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.526684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.526684 (E_RNA) where: Base-Base interactions energy: -185.045 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.338 local terms energy: -100.143267 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -274.247195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.247195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.247195 (E_RNA) where: Base-Base interactions energy: -177.430 where: short stacking energy: -94.519 Base-Backbone interact. energy: 0.299 local terms energy: -97.116342 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -231.367770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.367770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.367770 (E_RNA) where: Base-Base interactions energy: -138.946 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.001 local terms energy: -92.420646 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -119.702498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.702498 (E_RNA) where: Base-Base interactions energy: -50.469 where: short stacking energy: -50.469 Base-Backbone interact. energy: -0.287 local terms energy: -68.947140 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -104.292126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.292126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.292126 (E_RNA) where: Base-Base interactions energy: -50.922 where: short stacking energy: -47.997 Base-Backbone interact. energy: 2.438 local terms energy: -55.808751 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -327.489753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.489753 (E_RNA) where: Base-Base interactions energy: -208.974 where: short stacking energy: -121.557 Base-Backbone interact. energy: 0.648 local terms energy: -119.164158 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -322.183031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.183031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.183031 (E_RNA) where: Base-Base interactions energy: -208.363 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.730 local terms energy: -113.089571 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -291.452149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.452149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.452149 (E_RNA) where: Base-Base interactions energy: -201.383 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.062 local terms energy: -90.006884 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -24.473 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -289.488970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.488970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.488970 (E_RNA) where: Base-Base interactions energy: -186.293 where: short stacking energy: -92.857 Base-Backbone interact. energy: -0.133 local terms energy: -103.063320 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -273.616091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.616091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616091 (E_RNA) where: Base-Base interactions energy: -166.218 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.823 local terms energy: -106.575391 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -272.124497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.124497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.124497 (E_RNA) where: Base-Base interactions energy: -184.170 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.096 local terms energy: -87.858277 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -272.079358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.079358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.079358 (E_RNA) where: Base-Base interactions energy: -173.695 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.330 local terms energy: -98.055266 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -234.500535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.500535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.500535 (E_RNA) where: Base-Base interactions energy: -147.193 where: short stacking energy: -79.165 Base-Backbone interact. energy: -0.030 local terms energy: -87.278305 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -119.957457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.957457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.957457 (E_RNA) where: Base-Base interactions energy: -48.954 where: short stacking energy: -43.282 Base-Backbone interact. energy: -0.824 local terms energy: -70.180237 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -6.586 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -127.920206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.920206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.920206 (E_RNA) where: Base-Base interactions energy: -57.911 where: short stacking energy: -49.400 Base-Backbone interact. energy: -0.762 local terms energy: -69.247175 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -10.223 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -319.013645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.013645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.013645 (E_RNA) where: Base-Base interactions energy: -211.877 where: short stacking energy: -116.510 Base-Backbone interact. energy: -1.945 local terms energy: -105.191669 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -323.498765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.498765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.498765 (E_RNA) where: Base-Base interactions energy: -213.098 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.886 local terms energy: -109.515455 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -30.262 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -299.332443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.332443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.332443 (E_RNA) where: Base-Base interactions energy: -185.086 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.284 local terms energy: -113.962802 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -27.231 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -292.243324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.243324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.243324 (E_RNA) where: Base-Base interactions energy: -189.379 where: short stacking energy: -115.328 Base-Backbone interact. energy: -1.083 local terms energy: -101.781779 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -282.839263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.839263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.839263 (E_RNA) where: Base-Base interactions energy: -186.990 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.613 local terms energy: -95.236052 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -25.654 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -259.841129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.841129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.841129 (E_RNA) where: Base-Base interactions energy: -169.901 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.326 local terms energy: -89.613960 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -236.635908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.635908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.635908 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.399 local terms energy: -90.966211 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -255.804122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.804122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.804122 (E_RNA) where: Base-Base interactions energy: -173.125 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.221 local terms energy: -82.457896 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -110.558808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.558808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.558808 (E_RNA) where: Base-Base interactions energy: -46.081 where: short stacking energy: -34.556 Base-Backbone interact. energy: -0.396 local terms energy: -64.081819 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -117.533331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.533331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.533331 (E_RNA) where: Base-Base interactions energy: -52.551 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.316 local terms energy: -64.666563 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: 1.235 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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -327.023002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.023002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.023002 (E_RNA) where: Base-Base interactions energy: -212.217 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.637 local terms energy: -114.168619 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -32.514 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -320.269025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.269025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.269025 (E_RNA) where: Base-Base interactions energy: -203.316 where: short stacking energy: -112.757 Base-Backbone interact. energy: -0.008 local terms energy: -116.944550 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -297.532531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.532531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.532531 (E_RNA) where: Base-Base interactions energy: -195.228 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.427 local terms energy: -101.877365 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -278.470180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.470180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.470180 (E_RNA) where: Base-Base interactions energy: -181.453 where: short stacking energy: -98.503 Base-Backbone interact. energy: -1.932 local terms energy: -95.085506 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -19.977 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -282.220858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.220858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.220858 (E_RNA) where: Base-Base interactions energy: -184.097 where: short stacking energy: -97.964 Base-Backbone interact. energy: -1.475 local terms energy: -96.649115 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -254.952880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.952880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.952880 (E_RNA) where: Base-Base interactions energy: -181.869 where: short stacking energy: -95.818 Base-Backbone interact. energy: -2.170 local terms energy: -70.914175 where: bonds (distance) C4'-P energy: -8.522 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -254.470112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.470112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.470112 (E_RNA) where: Base-Base interactions energy: -165.333 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.005 local terms energy: -89.132707 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -251.810336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.810336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.810336 (E_RNA) where: Base-Base interactions energy: -165.577 where: short stacking energy: -85.390 Base-Backbone interact. energy: -0.293 local terms energy: -85.940001 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -114.567287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.567287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.567287 (E_RNA) where: Base-Base interactions energy: -43.921 where: short stacking energy: -42.588 Base-Backbone interact. energy: -0.764 local terms energy: -69.882542 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -11.206 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -127.524709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.524709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.524709 (E_RNA) where: Base-Base interactions energy: -52.156 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.378 local terms energy: -74.990515 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -18.136 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -322.285720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.285720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.285720 (E_RNA) where: Base-Base interactions energy: -206.342 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.653 local terms energy: -115.290698 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -302.887730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.887730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.887730 (E_RNA) where: Base-Base interactions energy: -198.056 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.973 local terms energy: -103.859519 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -25.106 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -293.780541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.780541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.780541 (E_RNA) where: Base-Base interactions energy: -192.700 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.672 local terms energy: -100.408339 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -292.689337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.689337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.689337 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.331 local terms energy: -98.064009 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -22.889 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -295.659244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.659244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.659244 (E_RNA) where: Base-Base interactions energy: -197.136 where: short stacking energy: -111.825 Base-Backbone interact. energy: -1.496 local terms energy: -97.027119 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -281.472380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.472380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.472380 (E_RNA) where: Base-Base interactions energy: -188.015 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.453 local terms energy: -93.003665 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -281.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.538079 (E_RNA) where: Base-Base interactions energy: -186.788 where: short stacking energy: -97.793 Base-Backbone interact. energy: -1.203 local terms energy: -93.547085 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -235.754494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.754494 (E_RNA) where: Base-Base interactions energy: -149.406 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.216 local terms energy: -86.132024 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -21.536 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -125.471970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.471970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.471970 (E_RNA) where: Base-Base interactions energy: -62.611 where: short stacking energy: -62.611 Base-Backbone interact. energy: -0.167 local terms energy: -62.694525 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -125.707777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.707777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.707777 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -45.476 Base-Backbone interact. energy: -0.590 local terms energy: -79.642023 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -7.918 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -321.418887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.418887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.418887 (E_RNA) where: Base-Base interactions energy: -210.215 where: short stacking energy: -116.265 Base-Backbone interact. energy: -0.509 local terms energy: -110.694933 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -292.090808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.090808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.090808 (E_RNA) where: Base-Base interactions energy: -196.308 where: short stacking energy: -113.487 Base-Backbone interact. energy: 1.325 local terms energy: -97.107909 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -307.887648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887648 (E_RNA) where: Base-Base interactions energy: -199.831 where: short stacking energy: -112.059 Base-Backbone interact. energy: -0.180 local terms energy: -107.876277 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -27.484 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -295.463744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.463744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.463744 (E_RNA) where: Base-Base interactions energy: -191.894 where: short stacking energy: -105.200 Base-Backbone interact. energy: -0.314 local terms energy: -103.255546 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -283.953566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.953566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.953566 (E_RNA) where: Base-Base interactions energy: -188.921 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.339 local terms energy: -94.692841 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -26.151 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -275.798794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.798794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.798794 (E_RNA) where: Base-Base interactions energy: -184.807 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.820 local terms energy: -90.171866 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -266.221522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.221522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.221522 (E_RNA) where: Base-Base interactions energy: -172.030 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.103 local terms energy: -94.088543 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -213.155783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.155783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.155783 (E_RNA) where: Base-Base interactions energy: -127.096 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.043 local terms energy: -86.016434 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -114.308626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.308626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.308626 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -43.243 Base-Backbone interact. energy: -0.078 local terms energy: -66.901903 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -126.476517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.476517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.476517 (E_RNA) where: Base-Base interactions energy: -51.007 where: short stacking energy: -51.007 Base-Backbone interact. energy: -0.171 local terms energy: -75.298610 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -11.222 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: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -322.359232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.359232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.359232 (E_RNA) where: Base-Base interactions energy: -208.533 where: short stacking energy: -113.035 Base-Backbone interact. energy: -1.035 local terms energy: -112.790556 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -29.251 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -312.058115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.058115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.058115 (E_RNA) where: Base-Base interactions energy: -201.960 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.168 local terms energy: -109.929506 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -313.484273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.484273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.484273 (E_RNA) where: Base-Base interactions energy: -209.191 where: short stacking energy: -120.577 Base-Backbone interact. energy: -1.175 local terms energy: -103.118835 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -273.224757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.224757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.224757 (E_RNA) where: Base-Base interactions energy: -172.781 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.020 local terms energy: -100.424067 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -22.797 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -280.867010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.867010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.867010 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -102.264 Base-Backbone interact. energy: -0.747 local terms energy: -93.861502 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -289.199928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.199928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.199928 (E_RNA) where: Base-Base interactions energy: -189.747 where: short stacking energy: -101.856 Base-Backbone interact. energy: -0.579 local terms energy: -98.873916 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -254.634507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.634507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.634507 (E_RNA) where: Base-Base interactions energy: -162.802 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.065 local terms energy: -91.767965 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -16.271 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -190.446073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.446073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.446073 (E_RNA) where: Base-Base interactions energy: -119.589 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.405 local terms energy: -70.452244 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -9.838 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -125.300224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.300224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.300224 (E_RNA) where: Base-Base interactions energy: -52.070 where: short stacking energy: -52.070 Base-Backbone interact. energy: -0.193 local terms energy: -73.036554 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -120.658926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.658926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.658926 (E_RNA) where: Base-Base interactions energy: -46.764 where: short stacking energy: -46.764 Base-Backbone interact. energy: -0.832 local terms energy: -73.063578 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -318.119359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.119359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.119359 (E_RNA) where: Base-Base interactions energy: -209.063 where: short stacking energy: -116.506 Base-Backbone interact. energy: -0.499 local terms energy: -108.557280 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -310.340001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.340001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.340001 (E_RNA) where: Base-Base interactions energy: -192.824 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.816 local terms energy: -116.700070 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -303.029406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.029406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.029406 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.456 local terms energy: -103.091478 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -291.345606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.345606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.345606 (E_RNA) where: Base-Base interactions energy: -183.587 where: short stacking energy: -97.350 Base-Backbone interact. energy: -0.596 local terms energy: -107.163153 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -29.469 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -285.516594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.516594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.516594 (E_RNA) where: Base-Base interactions energy: -174.962 where: short stacking energy: -93.039 Base-Backbone interact. energy: -1.761 local terms energy: -108.793550 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -280.637421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.637421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.637421 (E_RNA) where: Base-Base interactions energy: -183.114 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.152 local terms energy: -97.370932 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -235.628121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.628121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.628121 (E_RNA) where: Base-Base interactions energy: -143.646 where: short stacking energy: -88.379 Base-Backbone interact. energy: -1.078 local terms energy: -90.903898 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -199.671583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.671583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.671583 (E_RNA) where: Base-Base interactions energy: -122.603 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.181 local terms energy: -76.887738 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -125.525681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.525681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.525681 (E_RNA) where: Base-Base interactions energy: -53.215 where: short stacking energy: -52.887 Base-Backbone interact. energy: 3.000 local terms energy: -75.310073 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -108.570896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.570896 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -46.080 Base-Backbone interact. energy: 1.615 local terms energy: -64.405912 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -13.182 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -318.476352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.476352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.476352 (E_RNA) where: Base-Base interactions energy: -210.198 where: short stacking energy: -108.801 Base-Backbone interact. energy: -1.520 local terms energy: -106.758436 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -303.386696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.386696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.386696 (E_RNA) where: Base-Base interactions energy: -198.785 where: short stacking energy: -102.543 Base-Backbone interact. energy: -0.500 local terms energy: -104.101141 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -304.301776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.301776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.301776 (E_RNA) where: Base-Base interactions energy: -197.413 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.576 local terms energy: -106.312795 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -298.493187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.493187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.493187 (E_RNA) where: Base-Base interactions energy: -190.425 where: short stacking energy: -103.289 Base-Backbone interact. energy: -1.782 local terms energy: -106.286234 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -290.227946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.227946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.227946 (E_RNA) where: Base-Base interactions energy: -188.478 where: short stacking energy: -106.097 Base-Backbone interact. energy: -0.343 local terms energy: -101.406873 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -277.842716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.842716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.842716 (E_RNA) where: Base-Base interactions energy: -176.595 where: short stacking energy: -97.541 Base-Backbone interact. energy: -0.014 local terms energy: -101.232990 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -211.778316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.778316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.778316 (E_RNA) where: Base-Base interactions energy: -126.446 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.436 local terms energy: -84.896249 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -15.252 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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -221.394083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.394083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.394083 (E_RNA) where: Base-Base interactions energy: -131.809 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.490 local terms energy: -89.094981 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -17.045 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -123.802406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.802406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.802406 (E_RNA) where: Base-Base interactions energy: -51.016 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.285 local terms energy: -72.501709 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -7.799 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -109.462771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.462771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.462771 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -44.142 Base-Backbone interact. energy: -0.137 local terms energy: -62.039076 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -325.674822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.674822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.674822 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -119.183 Base-Backbone interact. energy: -1.710 local terms energy: -110.624452 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.596 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -314.526937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.526937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.526937 (E_RNA) where: Base-Base interactions energy: -198.930 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.115 local terms energy: -115.482146 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -311.626071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.626071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.626071 (E_RNA) where: Base-Base interactions energy: -204.356 where: short stacking energy: -122.057 Base-Backbone interact. energy: -0.500 local terms energy: -106.769755 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -34.071 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -306.680852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.680852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.680852 (E_RNA) where: Base-Base interactions energy: -195.801 where: short stacking energy: -109.008 Base-Backbone interact. energy: -2.660 local terms energy: -108.219911 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -29.984 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -281.617429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.617429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.617429 (E_RNA) where: Base-Base interactions energy: -184.374 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.010 local terms energy: -97.232656 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -290.800628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.800628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.800628 (E_RNA) where: Base-Base interactions energy: -190.422 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.486 local terms energy: -99.892444 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -217.338478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.338478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.338478 (E_RNA) where: Base-Base interactions energy: -136.019 where: short stacking energy: -74.157 Base-Backbone interact. energy: -0.411 local terms energy: -80.908847 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -12.184 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -127.283571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.283571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.283571 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -52.559 Base-Backbone interact. energy: 1.854 local terms energy: -69.236362 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -200.583039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.583039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.583039 (E_RNA) where: Base-Base interactions energy: -115.705 where: short stacking energy: -59.408 Base-Backbone interact. energy: -1.406 local terms energy: -83.472102 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -114.875507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.875507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.875507 (E_RNA) where: Base-Base interactions energy: -39.825 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.244 local terms energy: -74.807068 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -322.272088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.272088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.272088 (E_RNA) where: Base-Base interactions energy: -211.142 where: short stacking energy: -117.417 Base-Backbone interact. energy: -1.784 local terms energy: -109.346472 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -319.789133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.789133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.789133 (E_RNA) where: Base-Base interactions energy: -210.546 where: short stacking energy: -122.676 Base-Backbone interact. energy: -2.476 local terms energy: -106.767038 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -32.672 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -322.022325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.022325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.022325 (E_RNA) where: Base-Base interactions energy: -210.803 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.789 local terms energy: -110.430250 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -308.612184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.612184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.612184 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.289 local terms energy: -102.525085 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -28.633 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -286.988617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.988617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.988617 (E_RNA) where: Base-Base interactions energy: -184.949 where: short stacking energy: -100.932 Base-Backbone interact. energy: -0.176 local terms energy: -101.863667 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -26.374 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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -273.894125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.894125 (E_RNA) where: Base-Base interactions energy: -174.042 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.413 local terms energy: -99.439937 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -226.625713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.625713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.625713 (E_RNA) where: Base-Base interactions energy: -145.108 where: short stacking energy: -70.901 Base-Backbone interact. energy: 0.146 local terms energy: -81.663665 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -127.523307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.523307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.523307 (E_RNA) where: Base-Base interactions energy: -67.241 where: short stacking energy: -66.353 Base-Backbone interact. energy: -0.139 local terms energy: -60.143627 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -8.287 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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -210.439698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439698 (E_RNA) where: Base-Base interactions energy: -132.097 where: short stacking energy: -66.726 Base-Backbone interact. energy: -1.225 local terms energy: -77.117335 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -113.790094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.790094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.790094 (E_RNA) where: Base-Base interactions energy: -49.173 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.188 local terms energy: -64.429154 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -8.993 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -325.615968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.615968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.615968 (E_RNA) where: Base-Base interactions energy: -210.441 where: short stacking energy: -123.087 Base-Backbone interact. energy: -1.573 local terms energy: -113.601855 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -31.828 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -316.049181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.049181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.049181 (E_RNA) where: Base-Base interactions energy: -207.891 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.020 local terms energy: -108.138653 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -303.205701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.205701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.205701 (E_RNA) where: Base-Base interactions energy: -199.366 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.571 local terms energy: -103.268730 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -298.403570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.403570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.403570 (E_RNA) where: Base-Base interactions energy: -204.051 where: short stacking energy: -106.051 Base-Backbone interact. energy: 0.370 local terms energy: -94.722035 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -25.814 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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -286.923265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923265 (E_RNA) where: Base-Base interactions energy: -186.101 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.965 local terms energy: -99.857058 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -276.330478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.330478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.330478 (E_RNA) where: Base-Base interactions energy: -180.323 where: short stacking energy: -100.420 Base-Backbone interact. energy: -1.228 local terms energy: -94.779946 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -225.829940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.829940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.829940 (E_RNA) where: Base-Base interactions energy: -146.499 where: short stacking energy: -87.908 Base-Backbone interact. energy: 0.353 local terms energy: -79.683813 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -163.982378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.982378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.982378 (E_RNA) where: Base-Base interactions energy: -91.298 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.038 local terms energy: -72.645541 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.147 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -119.813150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.813150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.813150 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.156 local terms energy: -78.099045 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -106.639865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.639865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.639865 (E_RNA) where: Base-Base interactions energy: -51.468 where: short stacking energy: -44.535 Base-Backbone interact. energy: -0.088 local terms energy: -55.083791 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -329.286010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.286010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.286010 (E_RNA) where: Base-Base interactions energy: -221.024 where: short stacking energy: -124.147 Base-Backbone interact. energy: -0.174 local terms energy: -108.087626 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -314.908245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.908245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.908245 (E_RNA) where: Base-Base interactions energy: -203.495 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.292 local terms energy: -111.121034 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -301.762217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.762217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.762217 (E_RNA) where: Base-Base interactions energy: -201.768 where: short stacking energy: -113.023 Base-Backbone interact. energy: -1.102 local terms energy: -98.892396 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -300.089210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.089210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.089210 (E_RNA) where: Base-Base interactions energy: -192.360 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.349 local terms energy: -107.380673 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -288.230989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.230989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.230989 (E_RNA) where: Base-Base interactions energy: -189.611 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.458 local terms energy: -98.162094 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -29.545 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -281.756106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.756106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.756106 (E_RNA) where: Base-Base interactions energy: -178.493 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.362 local terms energy: -102.900530 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -236.874057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.874057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.874057 (E_RNA) where: Base-Base interactions energy: -152.973 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.332 local terms energy: -83.568366 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -172.806784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.806784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.806784 (E_RNA) where: Base-Base interactions energy: -91.690 where: short stacking energy: -60.959 Base-Backbone interact. energy: 0.104 local terms energy: -81.220774 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -14.403 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: 400 Temperature: 1.300000 Total energy: -120.213368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.213368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.213368 (E_RNA) where: Base-Base interactions energy: -64.585 where: short stacking energy: -50.240 Base-Backbone interact. energy: 0.780 local terms energy: -56.408087 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -101.123431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.123431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.123431 (E_RNA) where: Base-Base interactions energy: -34.924 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.103 local terms energy: -66.096495 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -10.406 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -327.540505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.540505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.540505 (E_RNA) where: Base-Base interactions energy: -213.414 where: short stacking energy: -119.505 Base-Backbone interact. energy: -2.318 local terms energy: -111.808327 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -318.840770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.840770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.840770 (E_RNA) where: Base-Base interactions energy: -208.499 where: short stacking energy: -123.065 Base-Backbone interact. energy: -0.740 local terms energy: -109.601320 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -289.957916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.957916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.957916 (E_RNA) where: Base-Base interactions energy: -189.851 where: short stacking energy: -101.960 Base-Backbone interact. energy: 0.589 local terms energy: -100.696354 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -27.288 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -295.805895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.805895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.805895 (E_RNA) where: Base-Base interactions energy: -185.772 where: short stacking energy: -99.520 Base-Backbone interact. energy: -1.121 local terms energy: -108.913069 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -280.662925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.662925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.662925 (E_RNA) where: Base-Base interactions energy: -180.105 where: short stacking energy: -104.849 Base-Backbone interact. energy: -1.162 local terms energy: -99.396514 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -286.424956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.424956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.424956 (E_RNA) where: Base-Base interactions energy: -179.145 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.001 local terms energy: -107.279340 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -241.601553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.601553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.601553 (E_RNA) where: Base-Base interactions energy: -151.555 where: short stacking energy: -89.249 Base-Backbone interact. energy: -0.430 local terms energy: -89.616800 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -167.114841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.114841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.114841 (E_RNA) where: Base-Base interactions energy: -103.386 where: short stacking energy: -62.125 Base-Backbone interact. energy: 0.468 local terms energy: -64.197285 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -2.474 tors. eta vs tors. theta energy: -11.268 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -119.667225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.667225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.667225 (E_RNA) where: Base-Base interactions energy: -53.541 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.120 local terms energy: -66.005686 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -108.096929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.096929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.096929 (E_RNA) where: Base-Base interactions energy: -50.632 where: short stacking energy: -30.979 Base-Backbone interact. energy: -0.605 local terms energy: -56.860052 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: 2.366 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: 402 Temperature: 0.900000 Total energy: -326.390336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.390336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.390336 (E_RNA) where: Base-Base interactions energy: -209.559 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.002 local terms energy: -116.829005 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -318.412669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.412669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.412669 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -111.247 Base-Backbone interact. energy: -0.494 local terms energy: -99.924561 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -26.705 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: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -302.784822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.784822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.784822 (E_RNA) where: Base-Base interactions energy: -196.260 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.521 local terms energy: -106.003516 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -32.231 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -294.548085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.548085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.548085 (E_RNA) where: Base-Base interactions energy: -191.567 where: short stacking energy: -110.272 Base-Backbone interact. energy: -1.551 local terms energy: -101.430621 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -304.879293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.879293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.879293 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.533 local terms energy: -107.947674 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -29.757 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -278.444398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.444398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.444398 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -96.675 Base-Backbone interact. energy: -1.482 local terms energy: -96.839367 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -243.242691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.242691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.242691 (E_RNA) where: Base-Base interactions energy: -156.851 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.612 local terms energy: -85.779659 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -16.633 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: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -197.207477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.207477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.207477 (E_RNA) where: Base-Base interactions energy: -114.811 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.580 local terms energy: -81.816514 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -16.335 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -119.039851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.039851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.039851 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -41.102 Base-Backbone interact. energy: 0.156 local terms energy: -75.980342 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -101.861770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.861770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.861770 (E_RNA) where: Base-Base interactions energy: -40.659 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.373 local terms energy: -60.829904 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -326.492836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.492836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.492836 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -124.115 Base-Backbone interact. energy: -0.004 local terms energy: -118.775661 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -320.866768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.866768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.866768 (E_RNA) where: Base-Base interactions energy: -209.141 where: short stacking energy: -116.263 Base-Backbone interact. energy: -1.299 local terms energy: -110.427108 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -302.802751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.802751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.802751 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.970 local terms energy: -103.512108 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -298.230295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.230295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.230295 (E_RNA) where: Base-Base interactions energy: -199.619 where: short stacking energy: -110.307 Base-Backbone interact. energy: -1.874 local terms energy: -96.737451 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -24.748 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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -286.533004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.533004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.533004 (E_RNA) where: Base-Base interactions energy: -188.941 where: short stacking energy: -92.605 Base-Backbone interact. energy: -1.114 local terms energy: -96.478428 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -280.416490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.416490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.416490 (E_RNA) where: Base-Base interactions energy: -175.907 where: short stacking energy: -101.728 Base-Backbone interact. energy: -0.553 local terms energy: -103.956921 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -244.844837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.844837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.844837 (E_RNA) where: Base-Base interactions energy: -147.840 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.259 local terms energy: -96.746011 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -232.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.125937 (E_RNA) where: Base-Base interactions energy: -144.892 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.997 local terms energy: -86.236618 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -124.198955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.198955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.198955 (E_RNA) where: Base-Base interactions energy: -55.361 where: short stacking energy: -38.793 Base-Backbone interact. energy: -0.092 local terms energy: -68.745375 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -111.329687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.329687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.329687 (E_RNA) where: Base-Base interactions energy: -56.866 where: short stacking energy: -50.977 Base-Backbone interact. energy: -0.564 local terms energy: -53.899888 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -9.294 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -318.164742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.164742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.164742 (E_RNA) where: Base-Base interactions energy: -205.758 where: short stacking energy: -123.127 Base-Backbone interact. energy: -0.301 local terms energy: -112.105961 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -314.558180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.558180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.558180 (E_RNA) where: Base-Base interactions energy: -201.839 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.011 local terms energy: -112.707875 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -314.800231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.800231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800231 (E_RNA) where: Base-Base interactions energy: -212.474 where: short stacking energy: -112.778 Base-Backbone interact. energy: -1.503 local terms energy: -100.823224 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -290.599347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.599347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.599347 (E_RNA) where: Base-Base interactions energy: -195.236 where: short stacking energy: -102.552 Base-Backbone interact. energy: -0.635 local terms energy: -94.728408 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -288.998884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.998884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998884 (E_RNA) where: Base-Base interactions energy: -190.272 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.364 local terms energy: -98.362636 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -278.879777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.879777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.879777 (E_RNA) where: Base-Base interactions energy: -182.910 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.222 local terms energy: -95.747821 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -250.520668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.520668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.520668 (E_RNA) where: Base-Base interactions energy: -165.127 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.781 local terms energy: -84.612582 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -197.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.458133 (E_RNA) where: Base-Base interactions energy: -121.744 where: short stacking energy: -70.750 Base-Backbone interact. energy: -0.175 local terms energy: -75.538770 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -134.296799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.296799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.296799 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -50.513 Base-Backbone interact. energy: 1.732 local terms energy: -78.968299 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -118.824746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.824746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.824746 (E_RNA) where: Base-Base interactions energy: -51.364 where: short stacking energy: -36.352 Base-Backbone interact. energy: 0.091 local terms energy: -67.551276 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -325.941987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.941987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.941987 (E_RNA) where: Base-Base interactions energy: -210.081 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.596 local terms energy: -115.265527 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -314.569525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.569525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.569525 (E_RNA) where: Base-Base interactions energy: -210.806 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.788 local terms energy: -102.975629 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -309.500489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.500489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.500489 (E_RNA) where: Base-Base interactions energy: -205.513 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.092 local terms energy: -103.896036 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -295.894442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.894442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.894442 (E_RNA) where: Base-Base interactions energy: -192.513 where: short stacking energy: -111.654 Base-Backbone interact. energy: 0.305 local terms energy: -103.686596 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -283.413148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.413148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.413148 (E_RNA) where: Base-Base interactions energy: -183.278 where: short stacking energy: -102.338 Base-Backbone interact. energy: -0.443 local terms energy: -99.692841 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -263.234725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.234725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.234725 (E_RNA) where: Base-Base interactions energy: -159.888 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.797 local terms energy: -102.550540 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -269.042211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.042211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.042211 (E_RNA) where: Base-Base interactions energy: -169.326 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.457 local terms energy: -99.259221 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -21.900 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -217.745687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.745687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.745687 (E_RNA) where: Base-Base interactions energy: -140.494 where: short stacking energy: -82.043 Base-Backbone interact. energy: -0.335 local terms energy: -76.916515 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -113.383769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.383769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.383769 (E_RNA) where: Base-Base interactions energy: -43.651 where: short stacking energy: -43.651 Base-Backbone interact. energy: -1.330 local terms energy: -68.403234 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -112.578083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.578083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.578083 (E_RNA) where: Base-Base interactions energy: -40.820 where: short stacking energy: -40.927 Base-Backbone interact. energy: -0.311 local terms energy: -71.446749 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -328.699661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.699661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.699661 (E_RNA) where: Base-Base interactions energy: -208.387 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.919 local terms energy: -119.394303 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -33.444 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -306.611331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.611331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.611331 (E_RNA) where: Base-Base interactions energy: -199.161 where: short stacking energy: -109.901 Base-Backbone interact. energy: -0.006 local terms energy: -107.444210 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -293.875003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.875003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.875003 (E_RNA) where: Base-Base interactions energy: -190.094 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.932 local terms energy: -102.849061 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -300.340560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.340560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.340560 (E_RNA) where: Base-Base interactions energy: -193.441 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.631 local terms energy: -106.268661 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -288.998577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.998577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998577 (E_RNA) where: Base-Base interactions energy: -176.925 where: short stacking energy: -94.617 Base-Backbone interact. energy: -1.770 local terms energy: -110.303470 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -245.638466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.638466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.638466 (E_RNA) where: Base-Base interactions energy: -156.045 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.657 local terms energy: -88.936633 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -258.792724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.792724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.792724 (E_RNA) where: Base-Base interactions energy: -168.467 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.834 local terms energy: -89.490872 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -203.060116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.060116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.060116 (E_RNA) where: Base-Base interactions energy: -120.119 where: short stacking energy: -71.684 Base-Backbone interact. energy: -0.728 local terms energy: -82.212866 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -125.348769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.348769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.348769 (E_RNA) where: Base-Base interactions energy: -46.440 where: short stacking energy: -46.440 Base-Backbone interact. energy: -0.135 local terms energy: -78.773773 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -9.899 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -91.576511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.576511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.576511 (E_RNA) where: Base-Base interactions energy: -32.986 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.328 local terms energy: -58.262190 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -321.322512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.322512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.322512 (E_RNA) where: Base-Base interactions energy: -211.203 where: short stacking energy: -108.652 Base-Backbone interact. energy: -0.743 local terms energy: -109.376427 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -323.474187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.474187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.474187 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.963 local terms energy: -112.316232 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -32.804 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: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -304.999285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.999285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.999285 (E_RNA) where: Base-Base interactions energy: -198.840 where: short stacking energy: -112.543 Base-Backbone interact. energy: -1.342 local terms energy: -104.816681 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -30.817 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -297.739375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.739375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.739375 (E_RNA) where: Base-Base interactions energy: -191.305 where: short stacking energy: -106.588 Base-Backbone interact. energy: -1.966 local terms energy: -104.468424 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -23.683 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: 407 Temperature: 1.100000 Total energy: -284.853613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.853613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.853613 (E_RNA) where: Base-Base interactions energy: -187.572 where: short stacking energy: -100.247 Base-Backbone interact. energy: -0.057 local terms energy: -97.224172 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -248.224118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.224118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.224118 (E_RNA) where: Base-Base interactions energy: -156.566 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.561 local terms energy: -91.096900 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -18.559 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -274.108456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.108456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.108456 (E_RNA) where: Base-Base interactions energy: -182.575 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.035 local terms energy: -91.497881 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -24.030 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: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -211.657039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.657039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.657039 (E_RNA) where: Base-Base interactions energy: -127.584 where: short stacking energy: -74.879 Base-Backbone interact. energy: -2.234 local terms energy: -81.838590 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -121.090900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.090900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.090900 (E_RNA) where: Base-Base interactions energy: -46.970 where: short stacking energy: -41.272 Base-Backbone interact. energy: -1.583 local terms energy: -72.537095 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -106.710233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.710233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710233 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -47.079 Base-Backbone interact. energy: -0.186 local terms energy: -59.445040 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -320.999698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.999698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.999698 (E_RNA) where: Base-Base interactions energy: -204.016 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.704 local terms energy: -116.280231 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -321.807458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.807458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807458 (E_RNA) where: Base-Base interactions energy: -208.127 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.714 local terms energy: -112.966488 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -31.540 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -292.807138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.807138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.807138 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -99.721 Base-Backbone interact. energy: -0.853 local terms energy: -105.326108 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -24.866 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -293.978863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.978863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.978863 (E_RNA) where: Base-Base interactions energy: -187.452 where: short stacking energy: -107.509 Base-Backbone interact. energy: -1.625 local terms energy: -104.901722 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -280.225202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.225202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.225202 (E_RNA) where: Base-Base interactions energy: -181.723 where: short stacking energy: -99.953 Base-Backbone interact. energy: 0.088 local terms energy: -98.589699 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -25.848 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -255.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.789828 (E_RNA) where: Base-Base interactions energy: -152.224 where: short stacking energy: -92.929 Base-Backbone interact. energy: -0.142 local terms energy: -103.424021 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -292.365123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.365123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.365123 (E_RNA) where: Base-Base interactions energy: -193.343 where: short stacking energy: -111.371 Base-Backbone interact. energy: -0.234 local terms energy: -98.788646 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -239.818376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.818376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.818376 (E_RNA) where: Base-Base interactions energy: -162.420 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.780 local terms energy: -76.618989 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -109.186548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.186548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.186548 (E_RNA) where: Base-Base interactions energy: -47.272 where: short stacking energy: -40.559 Base-Backbone interact. energy: -0.743 local terms energy: -61.170822 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -1.902 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -112.193563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.193563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.193563 (E_RNA) where: Base-Base interactions energy: -47.184 where: short stacking energy: -44.215 Base-Backbone interact. energy: -0.711 local terms energy: -64.299229 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -308.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805570 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.429 local terms energy: -108.407927 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -307.894830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.894830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.894830 (E_RNA) where: Base-Base interactions energy: -199.572 where: short stacking energy: -99.473 Base-Backbone interact. energy: -1.788 local terms energy: -106.535517 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -307.099573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.099573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.099573 (E_RNA) where: Base-Base interactions energy: -191.492 where: short stacking energy: -103.005 Base-Backbone interact. energy: -0.515 local terms energy: -115.091956 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -31.688 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -304.687466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.687466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.687466 (E_RNA) where: Base-Base interactions energy: -205.823 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.831 local terms energy: -98.033220 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -27.765 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -288.662478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.662478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.662478 (E_RNA) where: Base-Base interactions energy: -184.536 where: short stacking energy: -103.088 Base-Backbone interact. energy: -0.376 local terms energy: -103.750071 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -276.990351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.990351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.990351 (E_RNA) where: Base-Base interactions energy: -172.265 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.199 local terms energy: -104.526059 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -27.592 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -258.666550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.666550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.666550 (E_RNA) where: Base-Base interactions energy: -159.701 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.103 local terms energy: -98.862460 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -257.819219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.819219 (E_RNA) where: Base-Base interactions energy: -161.902 where: short stacking energy: -87.647 Base-Backbone interact. energy: -0.650 local terms energy: -95.266619 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -111.468702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.468702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.468702 (E_RNA) where: Base-Base interactions energy: -45.595 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.178 local terms energy: -65.695840 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -111.089635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.089635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.089635 (E_RNA) where: Base-Base interactions energy: -51.313 where: short stacking energy: -43.723 Base-Backbone interact. energy: 0.289 local terms energy: -60.065748 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -2.718 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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -316.440144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.440144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.440144 (E_RNA) where: Base-Base interactions energy: -208.522 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.312 local terms energy: -107.606098 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -315.756556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.756556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.756556 (E_RNA) where: Base-Base interactions energy: -200.785 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.106 local terms energy: -114.866481 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -310.490678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.490678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.490678 (E_RNA) where: Base-Base interactions energy: -202.227 where: short stacking energy: -112.517 Base-Backbone interact. energy: -0.509 local terms energy: -107.755575 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -303.016791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.016791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.016791 (E_RNA) where: Base-Base interactions energy: -199.396 where: short stacking energy: -114.207 Base-Backbone interact. energy: -0.092 local terms energy: -103.529288 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -294.169193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.169193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.169193 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.705 local terms energy: -101.828676 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -261.306430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.306430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.306430 (E_RNA) where: Base-Base interactions energy: -172.623 where: short stacking energy: -88.801 Base-Backbone interact. energy: -1.186 local terms energy: -87.498246 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -13.944 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -249.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.670539 (E_RNA) where: Base-Base interactions energy: -152.623 where: short stacking energy: -77.118 Base-Backbone interact. energy: -0.371 local terms energy: -96.676756 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -228.556670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.556670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.556670 (E_RNA) where: Base-Base interactions energy: -134.766 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.607 local terms energy: -93.183629 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -114.062286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.062286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.062286 (E_RNA) where: Base-Base interactions energy: -39.035 where: short stacking energy: -38.345 Base-Backbone interact. energy: 0.594 local terms energy: -75.621599 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -7.436 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: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -97.224585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.224585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.224585 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.167 local terms energy: -58.695420 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -5.998 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -331.327747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.327747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.327747 (E_RNA) where: Base-Base interactions energy: -211.377 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.728 local terms energy: -119.222947 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -32.632 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -316.021967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.021967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.021967 (E_RNA) where: Base-Base interactions energy: -209.236 where: short stacking energy: -116.419 Base-Backbone interact. energy: 1.412 local terms energy: -108.198509 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -312.394324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.394324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.394324 (E_RNA) where: Base-Base interactions energy: -203.127 where: short stacking energy: -111.482 Base-Backbone interact. energy: -0.394 local terms energy: -108.873845 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -30.695 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -307.141417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.141417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.141417 (E_RNA) where: Base-Base interactions energy: -197.494 where: short stacking energy: -112.746 Base-Backbone interact. energy: 0.415 local terms energy: -110.062782 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -285.540047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.540047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.540047 (E_RNA) where: Base-Base interactions energy: -181.963 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.163 local terms energy: -103.414684 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -260.093025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.093025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.093025 (E_RNA) where: Base-Base interactions energy: -167.045 where: short stacking energy: -98.699 Base-Backbone interact. energy: -1.143 local terms energy: -91.904531 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -273.119580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.119580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.119580 (E_RNA) where: Base-Base interactions energy: -172.757 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.005 local terms energy: -100.357231 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -207.614841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.614841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.614841 (E_RNA) where: Base-Base interactions energy: -123.714 where: short stacking energy: -57.602 Base-Backbone interact. energy: -1.199 local terms energy: -82.702275 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -116.755854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.755854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.755854 (E_RNA) where: Base-Base interactions energy: -49.058 where: short stacking energy: -47.463 Base-Backbone interact. energy: 1.085 local terms energy: -68.783122 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -125.357827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.357827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.357827 (E_RNA) where: Base-Base interactions energy: -58.210 where: short stacking energy: -55.903 Base-Backbone interact. energy: -0.134 local terms energy: -67.013664 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -321.786531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.786531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.786531 (E_RNA) where: Base-Base interactions energy: -207.171 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.009 local terms energy: -114.607338 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -317.740181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.740181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.740181 (E_RNA) where: Base-Base interactions energy: -201.551 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.940 local terms energy: -115.249447 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -317.297201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297201 (E_RNA) where: Base-Base interactions energy: -205.642 where: short stacking energy: -118.086 Base-Backbone interact. energy: -0.384 local terms energy: -111.271237 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -293.273840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.273840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.273840 (E_RNA) where: Base-Base interactions energy: -195.997 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.031 local terms energy: -97.245475 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -24.877 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -298.389844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.389844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.389844 (E_RNA) where: Base-Base interactions energy: -199.850 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.440 local terms energy: -98.100258 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -26.351 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -285.024677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.024677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.024677 (E_RNA) where: Base-Base interactions energy: -188.876 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.984 local terms energy: -95.164948 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -279.506125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.506125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.506125 (E_RNA) where: Base-Base interactions energy: -186.758 where: short stacking energy: -99.345 Base-Backbone interact. energy: -0.237 local terms energy: -92.510986 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -259.327821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.327821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.327821 (E_RNA) where: Base-Base interactions energy: -166.518 where: short stacking energy: -103.358 Base-Backbone interact. energy: -1.095 local terms energy: -91.715247 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -126.019915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.019915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.019915 (E_RNA) where: Base-Base interactions energy: -45.406 where: short stacking energy: -43.937 Base-Backbone interact. energy: -0.003 local terms energy: -80.611175 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -114.639265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.639265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.639265 (E_RNA) where: Base-Base interactions energy: -50.258 where: short stacking energy: -49.961 Base-Backbone interact. energy: 1.186 local terms energy: -65.567052 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -317.499082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.499082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.499082 (E_RNA) where: Base-Base interactions energy: -207.734 where: short stacking energy: -114.791 Base-Backbone interact. energy: -0.665 local terms energy: -109.100610 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -310.340023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.340023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.340023 (E_RNA) where: Base-Base interactions energy: -205.706 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.457 local terms energy: -104.176676 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -306.499256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.499256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.499256 (E_RNA) where: Base-Base interactions energy: -192.213 where: short stacking energy: -100.232 Base-Backbone interact. energy: -0.061 local terms energy: -114.224729 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -30.101 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -293.726320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.726320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.726320 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -101.343 Base-Backbone interact. energy: -1.169 local terms energy: -98.418849 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -300.137830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.137830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.137830 (E_RNA) where: Base-Base interactions energy: -191.482 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.177 local terms energy: -108.478271 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -279.040222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.040222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.040222 (E_RNA) where: Base-Base interactions energy: -181.208 where: short stacking energy: -100.988 Base-Backbone interact. energy: -0.092 local terms energy: -97.739755 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -269.550684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.550684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.550684 (E_RNA) where: Base-Base interactions energy: -168.024 where: short stacking energy: -92.034 Base-Backbone interact. energy: -1.788 local terms energy: -99.738053 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -248.704089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.704089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.704089 (E_RNA) where: Base-Base interactions energy: -169.422 where: short stacking energy: -97.941 Base-Backbone interact. energy: 0.776 local terms energy: -80.058056 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -108.019632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.019632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.019632 (E_RNA) where: Base-Base interactions energy: -37.045 where: short stacking energy: -29.576 Base-Backbone interact. energy: -0.162 local terms energy: -70.812394 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -112.630056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.630056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.630056 (E_RNA) where: Base-Base interactions energy: -46.988 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.277 local terms energy: -65.364390 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -314.276340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.276340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.276340 (E_RNA) where: Base-Base interactions energy: -206.202 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.248 local terms energy: -107.826407 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -314.070234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.070234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.070234 (E_RNA) where: Base-Base interactions energy: -206.479 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.280 local terms energy: -107.311781 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -306.846443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.846443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.846443 (E_RNA) where: Base-Base interactions energy: -196.571 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.047 local terms energy: -110.227885 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -31.945 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -298.688513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.688513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.688513 (E_RNA) where: Base-Base interactions energy: -197.252 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.046 local terms energy: -101.390540 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -290.815932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.815932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.815932 (E_RNA) where: Base-Base interactions energy: -192.187 where: short stacking energy: -106.197 Base-Backbone interact. energy: 0.461 local terms energy: -99.089995 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -277.310552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.310552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.310552 (E_RNA) where: Base-Base interactions energy: -189.322 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.670 local terms energy: -87.318943 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -222.338896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.338896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.338896 (E_RNA) where: Base-Base interactions energy: -138.533 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.566 local terms energy: -83.239600 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -238.931552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.931552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.931552 (E_RNA) where: Base-Base interactions energy: -141.855 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.072 local terms energy: -97.005203 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -114.302354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.302354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.302354 (E_RNA) where: Base-Base interactions energy: -45.119 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.410 local terms energy: -68.773113 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -101.672448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.672448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.672448 (E_RNA) where: Base-Base interactions energy: -35.388 where: short stacking energy: -35.388 Base-Backbone interact. energy: -0.133 local terms energy: -66.150535 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -318.952195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.952195 (E_RNA) where: Base-Base interactions energy: -210.778 where: short stacking energy: -123.690 Base-Backbone interact. energy: -1.510 local terms energy: -106.663815 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -321.798451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.798451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.798451 (E_RNA) where: Base-Base interactions energy: -213.222 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.624 local terms energy: -107.952297 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -33.966 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -309.712035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.712035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.712035 (E_RNA) where: Base-Base interactions energy: -203.446 where: short stacking energy: -111.451 Base-Backbone interact. energy: -1.542 local terms energy: -104.724613 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -29.577 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: 415 Temperature: 1.050000 Total energy: -303.658643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.658643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.658643 (E_RNA) where: Base-Base interactions energy: -199.089 where: short stacking energy: -107.433 Base-Backbone interact. energy: 0.925 local terms energy: -105.494554 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -300.297914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.297914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.297914 (E_RNA) where: Base-Base interactions energy: -200.009 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.245 local terms energy: -100.044179 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -280.384658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.384658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.384658 (E_RNA) where: Base-Base interactions energy: -184.170 where: short stacking energy: -103.593 Base-Backbone interact. energy: 1.990 local terms energy: -98.204030 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -222.462725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.462725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.462725 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.167 local terms energy: -87.601454 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -229.477594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.477594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.477594 (E_RNA) where: Base-Base interactions energy: -148.176 where: short stacking energy: -82.588 Base-Backbone interact. energy: -1.509 local terms energy: -79.792051 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -124.922647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.922647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.922647 (E_RNA) where: Base-Base interactions energy: -55.986 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.068 local terms energy: -68.868689 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -105.808615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.808615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.808615 (E_RNA) where: Base-Base interactions energy: -36.678 where: short stacking energy: -36.045 Base-Backbone interact. energy: 0.430 local terms energy: -69.559952 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -319.884927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.884927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.884927 (E_RNA) where: Base-Base interactions energy: -206.674 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.439 local terms energy: -112.771672 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -311.534955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.534955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.534955 (E_RNA) where: Base-Base interactions energy: -206.996 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.348 local terms energy: -104.191451 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -296.211122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.211122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.211122 (E_RNA) where: Base-Base interactions energy: -198.648 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.515 local terms energy: -97.048611 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -290.468412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.468412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468412 (E_RNA) where: Base-Base interactions energy: -185.434 where: short stacking energy: -100.923 Base-Backbone interact. energy: -1.023 local terms energy: -104.012263 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -296.908282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.908282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.908282 (E_RNA) where: Base-Base interactions energy: -198.103 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.644 local terms energy: -98.160896 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -281.777013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.777013 (E_RNA) where: Base-Base interactions energy: -184.440 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.115 local terms energy: -97.221913 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -27.601 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -249.876646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.876646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.876646 (E_RNA) where: Base-Base interactions energy: -155.572 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.380 local terms energy: -93.924096 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -191.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.748547 (E_RNA) where: Base-Base interactions energy: -115.844 where: short stacking energy: -58.013 Base-Backbone interact. energy: -0.817 local terms energy: -75.088274 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -124.004691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.004691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.004691 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -50.345 Base-Backbone interact. energy: -0.164 local terms energy: -73.495751 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -127.065418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.065418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.065418 (E_RNA) where: Base-Base interactions energy: -57.059 where: short stacking energy: -30.829 Base-Backbone interact. energy: -0.255 local terms energy: -69.751233 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -321.802311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.802311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.802311 (E_RNA) where: Base-Base interactions energy: -211.986 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.003 local terms energy: -109.813115 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -312.079565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.079565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.079565 (E_RNA) where: Base-Base interactions energy: -201.832 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.309 local terms energy: -109.938976 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -304.823038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.823038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.823038 (E_RNA) where: Base-Base interactions energy: -193.912 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.626 local terms energy: -110.284345 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -299.716182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.716182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.716182 (E_RNA) where: Base-Base interactions energy: -188.075 where: short stacking energy: -104.479 Base-Backbone interact. energy: -1.239 local terms energy: -110.401803 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -26.088 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: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -301.974122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.974122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.974122 (E_RNA) where: Base-Base interactions energy: -185.059 where: short stacking energy: -110.032 Base-Backbone interact. energy: -0.658 local terms energy: -116.257340 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -309.712355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.712355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.712355 (E_RNA) where: Base-Base interactions energy: -198.303 where: short stacking energy: -111.154 Base-Backbone interact. energy: -2.347 local terms energy: -109.063072 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -234.253778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.253778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.253778 (E_RNA) where: Base-Base interactions energy: -144.172 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.201 local terms energy: -89.880762 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -18.631 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -213.148094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.148094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.148094 (E_RNA) where: Base-Base interactions energy: -131.180 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.465 local terms energy: -81.503186 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -15.027 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -119.422906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.422906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.422906 (E_RNA) where: Base-Base interactions energy: -50.158 where: short stacking energy: -49.305 Base-Backbone interact. energy: -2.655 local terms energy: -66.610520 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -136.628794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.628794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.628794 (E_RNA) where: Base-Base interactions energy: -72.641 where: short stacking energy: -47.024 Base-Backbone interact. energy: -0.095 local terms energy: -63.892361 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -322.453261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.453261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.453261 (E_RNA) where: Base-Base interactions energy: -209.611 where: short stacking energy: -123.977 Base-Backbone interact. energy: -1.285 local terms energy: -111.556828 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -319.023811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.023811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.023811 (E_RNA) where: Base-Base interactions energy: -203.890 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.345 local terms energy: -114.789216 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -306.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.499753 (E_RNA) where: Base-Base interactions energy: -203.988 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.820 local terms energy: -101.692009 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -302.323779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.323779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.323779 (E_RNA) where: Base-Base interactions energy: -195.169 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.097 local terms energy: -107.057894 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -285.717186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.717186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.717186 (E_RNA) where: Base-Base interactions energy: -182.730 where: short stacking energy: -100.347 Base-Backbone interact. energy: -2.332 local terms energy: -100.655372 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -299.968624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968624 (E_RNA) where: Base-Base interactions energy: -193.903 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.929 local terms energy: -105.136666 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -25.830 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -242.398663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.398663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.398663 (E_RNA) where: Base-Base interactions energy: -167.160 where: short stacking energy: -91.079 Base-Backbone interact. energy: 2.796 local terms energy: -78.035204 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -14.954 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -219.936816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.936816 (E_RNA) where: Base-Base interactions energy: -138.917 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.175 local terms energy: -80.844903 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -129.019780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.019780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.019780 (E_RNA) where: Base-Base interactions energy: -63.320 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.751 local terms energy: -64.948084 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -111.423212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.423212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.423212 (E_RNA) where: Base-Base interactions energy: -45.895 where: short stacking energy: -42.884 Base-Backbone interact. energy: -0.306 local terms energy: -65.222053 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -316.250394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.250394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.250394 (E_RNA) where: Base-Base interactions energy: -207.426 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.004 local terms energy: -108.820272 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -313.178908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.178908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.178908 (E_RNA) where: Base-Base interactions energy: -202.202 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.428 local terms energy: -110.548245 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -33.218 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -299.263826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.263826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.263826 (E_RNA) where: Base-Base interactions energy: -186.512 where: short stacking energy: -103.244 Base-Backbone interact. energy: -1.476 local terms energy: -111.275358 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -304.065544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.065544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.065544 (E_RNA) where: Base-Base interactions energy: -196.704 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.574 local terms energy: -106.787533 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -295.882733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.882733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.882733 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.334 local terms energy: -96.375102 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -267.734127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.734127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.734127 (E_RNA) where: Base-Base interactions energy: -174.422 where: short stacking energy: -93.256 Base-Backbone interact. energy: 1.523 local terms energy: -94.835439 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -229.550834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.550834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.550834 (E_RNA) where: Base-Base interactions energy: -135.364 where: short stacking energy: -67.174 Base-Backbone interact. energy: 0.779 local terms energy: -94.965681 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -217.497237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.497237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.497237 (E_RNA) where: Base-Base interactions energy: -137.097 where: short stacking energy: -71.444 Base-Backbone interact. energy: -0.522 local terms energy: -79.877796 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -118.900895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.900895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.900895 (E_RNA) where: Base-Base interactions energy: -49.270 where: short stacking energy: -49.171 Base-Backbone interact. energy: -0.063 local terms energy: -69.568077 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -104.712837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.712837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.712837 (E_RNA) where: Base-Base interactions energy: -35.043 where: short stacking energy: -33.793 Base-Backbone interact. energy: -0.099 local terms energy: -69.570365 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -327.618050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.618050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.618050 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -121.784 Base-Backbone interact. energy: -1.188 local terms energy: -109.885620 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -311.865246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.865246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.865246 (E_RNA) where: Base-Base interactions energy: -197.813 where: short stacking energy: -114.519 Base-Backbone interact. energy: -1.746 local terms energy: -112.306842 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -31.354 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -305.720187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.720187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.720187 (E_RNA) where: Base-Base interactions energy: -202.040 where: short stacking energy: -117.014 Base-Backbone interact. energy: -0.112 local terms energy: -103.567592 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -291.485173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.485173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.485173 (E_RNA) where: Base-Base interactions energy: -193.244 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.799 local terms energy: -97.442601 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -24.414 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -285.259682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.259682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.259682 (E_RNA) where: Base-Base interactions energy: -182.656 where: short stacking energy: -100.139 Base-Backbone interact. energy: -0.884 local terms energy: -101.718820 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -277.894768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.894768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.894768 (E_RNA) where: Base-Base interactions energy: -187.920 where: short stacking energy: -99.905 Base-Backbone interact. energy: 2.211 local terms energy: -92.186100 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -237.678375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.678375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.678375 (E_RNA) where: Base-Base interactions energy: -158.094 where: short stacking energy: -84.367 Base-Backbone interact. energy: -0.317 local terms energy: -79.267215 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -199.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.898158 (E_RNA) where: Base-Base interactions energy: -119.281 where: short stacking energy: -70.559 Base-Backbone interact. energy: -0.392 local terms energy: -80.224771 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -123.632024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.632024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.632024 (E_RNA) where: Base-Base interactions energy: -52.614 where: short stacking energy: -50.794 Base-Backbone interact. energy: -0.023 local terms energy: -70.995810 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -123.044627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.044627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.044627 (E_RNA) where: Base-Base interactions energy: -50.081 where: short stacking energy: -50.081 Base-Backbone interact. energy: -0.108 local terms energy: -72.855433 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -317.664332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.664332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.664332 (E_RNA) where: Base-Base interactions energy: -208.557 where: short stacking energy: -119.008 Base-Backbone interact. energy: -1.255 local terms energy: -107.851475 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -314.952658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.952658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.952658 (E_RNA) where: Base-Base interactions energy: -203.614 where: short stacking energy: -121.422 Base-Backbone interact. energy: -0.002 local terms energy: -111.337353 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -309.579988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.579988 (E_RNA) where: Base-Base interactions energy: -204.476 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.178 local terms energy: -104.925740 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -290.992695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.992695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.992695 (E_RNA) where: Base-Base interactions energy: -190.870 where: short stacking energy: -106.855 Base-Backbone interact. energy: -1.766 local terms energy: -98.356950 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -282.609558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.609558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.609558 (E_RNA) where: Base-Base interactions energy: -180.941 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.804 local terms energy: -100.864420 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -248.585927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.585927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.585927 (E_RNA) where: Base-Base interactions energy: -156.747 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.303 local terms energy: -91.536457 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -15.996 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -264.432390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.432390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.432390 (E_RNA) where: Base-Base interactions energy: -177.518 where: short stacking energy: -90.245 Base-Backbone interact. energy: -0.078 local terms energy: -86.836766 where: bonds (distance) C4'-P energy: -6.004 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -206.828794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.828794 (E_RNA) where: Base-Base interactions energy: -134.161 where: short stacking energy: -79.403 Base-Backbone interact. energy: -0.912 local terms energy: -71.755792 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -123.535105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.535105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.535105 (E_RNA) where: Base-Base interactions energy: -50.566 where: short stacking energy: -49.829 Base-Backbone interact. energy: -0.301 local terms energy: -72.667823 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -13.517 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -120.918969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.918969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.918969 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -40.619 Base-Backbone interact. energy: 1.169 local terms energy: -78.473353 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -318.973055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.973055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.973055 (E_RNA) where: Base-Base interactions energy: -209.326 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.646 local terms energy: -109.001410 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -316.952992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.952992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.952992 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.333 local terms energy: -109.768410 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -298.957268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.957268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.957268 (E_RNA) where: Base-Base interactions energy: -194.723 where: short stacking energy: -112.935 Base-Backbone interact. energy: 0.005 local terms energy: -104.238857 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -295.278117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.278117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.278117 (E_RNA) where: Base-Base interactions energy: -192.754 where: short stacking energy: -111.390 Base-Backbone interact. energy: -1.026 local terms energy: -101.497613 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -300.291738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.291738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.291738 (E_RNA) where: Base-Base interactions energy: -190.938 where: short stacking energy: -105.833 Base-Backbone interact. energy: -1.884 local terms energy: -107.470193 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -240.379728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.379728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.379728 (E_RNA) where: Base-Base interactions energy: -146.370 where: short stacking energy: -81.967 Base-Backbone interact. energy: -0.859 local terms energy: -93.151176 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -245.369374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.369374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.369374 (E_RNA) where: Base-Base interactions energy: -151.868 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.144 local terms energy: -93.357689 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -194.809391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.809391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.809391 (E_RNA) where: Base-Base interactions energy: -121.192 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.597 local terms energy: -73.020671 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -9.730 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -118.163090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.163090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.163090 (E_RNA) where: Base-Base interactions energy: -56.417 where: short stacking energy: -56.405 Base-Backbone interact. energy: -0.276 local terms energy: -61.470522 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -6.783 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -114.737688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.737688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.737688 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -38.565 Base-Backbone interact. energy: -0.112 local terms energy: -67.218175 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -4.707 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -323.386764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.386764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.386764 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -120.142 Base-Backbone interact. energy: -0.315 local terms energy: -114.853560 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -316.814113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.814113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.814113 (E_RNA) where: Base-Base interactions energy: -207.541 where: short stacking energy: -120.561 Base-Backbone interact. energy: -0.242 local terms energy: -109.031480 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -312.383190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.383190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383190 (E_RNA) where: Base-Base interactions energy: -203.753 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.921 local terms energy: -107.709263 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -307.902377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.902377 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -113.112 Base-Backbone interact. energy: -1.252 local terms energy: -103.738557 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -279.423455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.423455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.423455 (E_RNA) where: Base-Base interactions energy: -185.413 where: short stacking energy: -94.378 Base-Backbone interact. energy: -0.331 local terms energy: -93.679047 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -23.399 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -228.062022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.062022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.062022 (E_RNA) where: Base-Base interactions energy: -141.302 where: short stacking energy: -73.955 Base-Backbone interact. energy: -0.687 local terms energy: -86.073078 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -250.389561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.389561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.389561 (E_RNA) where: Base-Base interactions energy: -159.645 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.587 local terms energy: -90.158287 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -24.375 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -197.915121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.915121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.915121 (E_RNA) where: Base-Base interactions energy: -111.940 where: short stacking energy: -58.461 Base-Backbone interact. energy: 0.548 local terms energy: -86.522302 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -121.327404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.327404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.327404 (E_RNA) where: Base-Base interactions energy: -44.815 where: short stacking energy: -44.815 Base-Backbone interact. energy: 1.135 local terms energy: -77.647826 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -101.039046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.039046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.039046 (E_RNA) where: Base-Base interactions energy: -28.474 where: short stacking energy: -28.946 Base-Backbone interact. energy: 0.323 local terms energy: -72.887710 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -318.627364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.627364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.627364 (E_RNA) where: Base-Base interactions energy: -208.237 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.280 local terms energy: -110.110459 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -306.199818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.199818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.199818 (E_RNA) where: Base-Base interactions energy: -200.679 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.206 local terms energy: -105.314842 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -302.542286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.542286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.542286 (E_RNA) where: Base-Base interactions energy: -198.527 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.729 local terms energy: -103.286156 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -28.354 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -315.402687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.402687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.402687 (E_RNA) where: Base-Base interactions energy: -204.927 where: short stacking energy: -120.578 Base-Backbone interact. energy: -1.153 local terms energy: -109.322970 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -32.895 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -288.202568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.202568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.202568 (E_RNA) where: Base-Base interactions energy: -182.725 where: short stacking energy: -111.628 Base-Backbone interact. energy: -1.935 local terms energy: -103.542213 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -222.309657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.309657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.309657 (E_RNA) where: Base-Base interactions energy: -129.706 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.854 local terms energy: -91.750024 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -20.046 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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -246.037210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.037210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.037210 (E_RNA) where: Base-Base interactions energy: -150.893 where: short stacking energy: -77.145 Base-Backbone interact. energy: -0.026 local terms energy: -95.118950 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -198.564643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.564643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.564643 (E_RNA) where: Base-Base interactions energy: -119.566 where: short stacking energy: -69.966 Base-Backbone interact. energy: -0.479 local terms energy: -78.520043 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -106.521988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.521988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.521988 (E_RNA) where: Base-Base interactions energy: -38.934 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.187 local terms energy: -67.401079 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -121.011317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.011317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.011317 (E_RNA) where: Base-Base interactions energy: -50.527 where: short stacking energy: -48.321 Base-Backbone interact. energy: -0.039 local terms energy: -70.445146 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -323.669697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.669697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.669697 (E_RNA) where: Base-Base interactions energy: -206.112 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.413 local terms energy: -117.144855 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -313.112829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.112829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.112829 (E_RNA) where: Base-Base interactions energy: -201.435 where: short stacking energy: -111.542 Base-Backbone interact. energy: -0.506 local terms energy: -111.172031 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -26.090 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -308.025744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.025744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.025744 (E_RNA) where: Base-Base interactions energy: -196.251 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.707 local terms energy: -111.067877 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -30.514 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -303.720966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.720966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.720966 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.088 local terms energy: -101.575688 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -293.334144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.334144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.334144 (E_RNA) where: Base-Base interactions energy: -185.993 where: short stacking energy: -94.387 Base-Backbone interact. energy: -0.710 local terms energy: -106.630772 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -264.335870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.335870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.335870 (E_RNA) where: Base-Base interactions energy: -171.398 where: short stacking energy: -99.864 Base-Backbone interact. energy: -1.212 local terms energy: -91.725807 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -210.270091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.270091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.270091 (E_RNA) where: Base-Base interactions energy: -125.688 where: short stacking energy: -76.563 Base-Backbone interact. energy: -1.732 local terms energy: -82.849619 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -205.908078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.908078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.908078 (E_RNA) where: Base-Base interactions energy: -123.305 where: short stacking energy: -70.451 Base-Backbone interact. energy: 1.310 local terms energy: -83.912826 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -10.899 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -115.019961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.019961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.019961 (E_RNA) where: Base-Base interactions energy: -42.105 where: short stacking energy: -38.502 Base-Backbone interact. energy: -0.280 local terms energy: -72.634565 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -110.940014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.940014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.940014 (E_RNA) where: Base-Base interactions energy: -50.369 where: short stacking energy: -50.369 Base-Backbone interact. energy: -1.438 local terms energy: -59.132599 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -3.551 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -322.366045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.366045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.366045 (E_RNA) where: Base-Base interactions energy: -209.785 where: short stacking energy: -122.037 Base-Backbone interact. energy: -0.031 local terms energy: -112.549684 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -309.156076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.156076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.156076 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -104.776 Base-Backbone interact. energy: -1.024 local terms energy: -105.910967 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -298.215384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.215384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.215384 (E_RNA) where: Base-Base interactions energy: -185.040 where: short stacking energy: -93.089 Base-Backbone interact. energy: -2.105 local terms energy: -111.070577 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -300.183780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.183780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.183780 (E_RNA) where: Base-Base interactions energy: -197.375 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.417 local terms energy: -102.392506 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -293.339383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.339383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.339383 (E_RNA) where: Base-Base interactions energy: -188.619 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.113 local terms energy: -104.607243 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -257.779777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.779777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.779777 (E_RNA) where: Base-Base interactions energy: -160.825 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.172 local terms energy: -96.782933 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -215.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.850166 (E_RNA) where: Base-Base interactions energy: -129.690 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.929 local terms energy: -85.230952 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -211.939462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.939462 (E_RNA) where: Base-Base interactions energy: -128.557 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.128 local terms energy: -83.254354 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -127.582400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.582400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.582400 (E_RNA) where: Base-Base interactions energy: -63.171 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.103 local terms energy: -64.308054 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -11.392 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -116.987984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.987984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.987984 (E_RNA) where: Base-Base interactions energy: -43.208 where: short stacking energy: -42.229 Base-Backbone interact. energy: -0.158 local terms energy: -73.622092 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -322.998438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.998438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.998438 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.075 local terms energy: -116.633073 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -30.723 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -298.864510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.864510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.864510 (E_RNA) where: Base-Base interactions energy: -195.069 where: short stacking energy: -107.766 Base-Backbone interact. energy: -1.072 local terms energy: -102.724214 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -317.350802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.350802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.350802 (E_RNA) where: Base-Base interactions energy: -201.888 where: short stacking energy: -117.881 Base-Backbone interact. energy: -1.426 local terms energy: -114.036954 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -296.777090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.777090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.777090 (E_RNA) where: Base-Base interactions energy: -192.209 where: short stacking energy: -109.482 Base-Backbone interact. energy: 0.272 local terms energy: -104.839516 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -30.883 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -283.764680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.764680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.764680 (E_RNA) where: Base-Base interactions energy: -181.300 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.218 local terms energy: -102.245746 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -262.828662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.828662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.828662 (E_RNA) where: Base-Base interactions energy: -159.866 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.929 local terms energy: -102.033528 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -227.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.773113 (E_RNA) where: Base-Base interactions energy: -142.273 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.388 local terms energy: -85.112903 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -206.121897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.121897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.121897 (E_RNA) where: Base-Base interactions energy: -113.980 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.954 local terms energy: -91.188304 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -16.724 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: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -105.808340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.808340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.808340 (E_RNA) where: Base-Base interactions energy: -41.523 where: short stacking energy: -41.026 Base-Backbone interact. energy: 0.514 local terms energy: -64.798952 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -8.376 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -114.100756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.100756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.100756 (E_RNA) where: Base-Base interactions energy: -40.573 where: short stacking energy: -40.539 Base-Backbone interact. energy: 0.260 local terms energy: -73.787842 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -311.519645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.519645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.519645 (E_RNA) where: Base-Base interactions energy: -191.743 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.743 local terms energy: -119.034327 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -317.318848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.318848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.318848 (E_RNA) where: Base-Base interactions energy: -208.511 where: short stacking energy: -113.547 Base-Backbone interact. energy: -0.016 local terms energy: -108.792022 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -321.891181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.891181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.891181 (E_RNA) where: Base-Base interactions energy: -203.106 where: short stacking energy: -112.734 Base-Backbone interact. energy: -0.852 local terms energy: -117.932512 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -281.452878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.452878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.452878 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -99.122 Base-Backbone interact. energy: 0.946 local terms energy: -101.317964 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -295.543386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.543386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.543386 (E_RNA) where: Base-Base interactions energy: -188.231 where: short stacking energy: -103.389 Base-Backbone interact. energy: -0.428 local terms energy: -106.884382 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -29.347 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -272.299835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.299835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.299835 (E_RNA) where: Base-Base interactions energy: -167.299 where: short stacking energy: -98.365 Base-Backbone interact. energy: -2.573 local terms energy: -102.428482 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -212.063486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.063486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.063486 (E_RNA) where: Base-Base interactions energy: -125.387 where: short stacking energy: -70.169 Base-Backbone interact. energy: -2.303 local terms energy: -84.373655 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -20.897 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -239.865966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.865966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.865966 (E_RNA) where: Base-Base interactions energy: -148.027 where: short stacking energy: -88.990 Base-Backbone interact. energy: -1.075 local terms energy: -90.764242 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -118.015465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.015465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.015465 (E_RNA) where: Base-Base interactions energy: -44.194 where: short stacking energy: -44.194 Base-Backbone interact. energy: -0.345 local terms energy: -73.476240 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -112.944719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.944719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.944719 (E_RNA) where: Base-Base interactions energy: -44.155 where: short stacking energy: -37.830 Base-Backbone interact. energy: -0.384 local terms energy: -68.405264 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -307.673052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.673052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.673052 (E_RNA) where: Base-Base interactions energy: -204.025 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.250 local terms energy: -103.398351 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -31.644 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -316.584204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.584204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.584204 (E_RNA) where: Base-Base interactions energy: -207.392 where: short stacking energy: -113.164 Base-Backbone interact. energy: -1.324 local terms energy: -107.867980 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -29.587 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -319.633483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.633483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.633483 (E_RNA) where: Base-Base interactions energy: -205.534 where: short stacking energy: -111.757 Base-Backbone interact. energy: -0.555 local terms energy: -113.544974 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -34.316 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: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -287.739341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.739341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.739341 (E_RNA) where: Base-Base interactions energy: -188.028 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.071 local terms energy: -99.640908 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -25.190 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: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -280.267019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.267019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.267019 (E_RNA) where: Base-Base interactions energy: -185.944 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.499 local terms energy: -93.824249 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -251.592355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.592355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.592355 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -87.963 Base-Backbone interact. energy: -0.426 local terms energy: -98.386629 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -199.497314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.497314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.497314 (E_RNA) where: Base-Base interactions energy: -125.362 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.151 local terms energy: -73.984761 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -212.566483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.566483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.566483 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -68.111 Base-Backbone interact. energy: 1.502 local terms energy: -84.984416 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -15.398 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -134.961020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.961020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.961020 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.224 local terms energy: -68.960749 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -104.203721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.203721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.203721 (E_RNA) where: Base-Base interactions energy: -40.816 where: short stacking energy: -40.816 Base-Backbone interact. energy: 0.084 local terms energy: -63.471586 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -320.785202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.785202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.785202 (E_RNA) where: Base-Base interactions energy: -205.250 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.329 local terms energy: -115.205881 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -294.367767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.367767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.367767 (E_RNA) where: Base-Base interactions energy: -189.957 where: short stacking energy: -107.099 Base-Backbone interact. energy: -1.679 local terms energy: -102.732169 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -302.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.853202 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -109.877 Base-Backbone interact. energy: -0.564 local terms energy: -107.119383 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -299.438349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.438349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.438349 (E_RNA) where: Base-Base interactions energy: -197.482 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.232 local terms energy: -101.724125 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -299.739928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.739928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.739928 (E_RNA) where: Base-Base interactions energy: -193.450 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.032 local terms energy: -106.257434 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -29.689 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -247.527184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.527184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.527184 (E_RNA) where: Base-Base interactions energy: -153.419 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.480 local terms energy: -93.628679 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -20.016 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: 430 Temperature: 1.200000 Total energy: -204.955432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.955432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.955432 (E_RNA) where: Base-Base interactions energy: -122.002 where: short stacking energy: -82.022 Base-Backbone interact. energy: -0.082 local terms energy: -82.872187 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -193.969268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.969268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.969268 (E_RNA) where: Base-Base interactions energy: -109.399 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.703 local terms energy: -83.867306 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -12.290 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -118.843967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.843967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.843967 (E_RNA) where: Base-Base interactions energy: -40.905 where: short stacking energy: -40.905 Base-Backbone interact. energy: -0.083 local terms energy: -77.855698 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -6.206 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -110.296856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.296856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296856 (E_RNA) where: Base-Base interactions energy: -45.134 where: short stacking energy: -42.973 Base-Backbone interact. energy: 1.089 local terms energy: -66.251956 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -326.543317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.543317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.543317 (E_RNA) where: Base-Base interactions energy: -214.865 where: short stacking energy: -118.902 Base-Backbone interact. energy: 0.306 local terms energy: -111.984318 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -298.291243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.291243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.291243 (E_RNA) where: Base-Base interactions energy: -197.272 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.129 local terms energy: -100.890336 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -316.778512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.778512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.778512 (E_RNA) where: Base-Base interactions energy: -202.181 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.002 local terms energy: -114.596235 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -306.854432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.854432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.854432 (E_RNA) where: Base-Base interactions energy: -200.212 where: short stacking energy: -110.472 Base-Backbone interact. energy: -0.639 local terms energy: -106.002845 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -290.816027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.816027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.816027 (E_RNA) where: Base-Base interactions energy: -192.569 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.716 local terms energy: -97.530923 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -241.626235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.626235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.626235 (E_RNA) where: Base-Base interactions energy: -153.574 where: short stacking energy: -88.820 Base-Backbone interact. energy: -1.699 local terms energy: -86.352942 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -219.494092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.494092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.494092 (E_RNA) where: Base-Base interactions energy: -138.330 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.387 local terms energy: -80.776591 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -19.608 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: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -190.908198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.908198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.908198 (E_RNA) where: Base-Base interactions energy: -114.352 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.896 local terms energy: -75.659780 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -7.351 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -117.539838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.539838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.539838 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -44.878 Base-Backbone interact. energy: 0.249 local terms energy: -67.483741 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -3.213 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -116.689490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.689490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.689490 (E_RNA) where: Base-Base interactions energy: -43.494 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.639 local terms energy: -72.556732 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -3.225 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -312.288977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.288977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.288977 (E_RNA) where: Base-Base interactions energy: -206.435 where: short stacking energy: -106.266 Base-Backbone interact. energy: -1.482 local terms energy: -104.372016 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -301.143219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.143219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.143219 (E_RNA) where: Base-Base interactions energy: -189.418 where: short stacking energy: -103.902 Base-Backbone interact. energy: -2.919 local terms energy: -108.806264 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -310.265451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.265451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.265451 (E_RNA) where: Base-Base interactions energy: -199.823 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.364 local terms energy: -110.078763 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -298.278274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.278274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.278274 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.499 local terms energy: -96.145276 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -25.435 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -283.627035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.627035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.627035 (E_RNA) where: Base-Base interactions energy: -178.026 where: short stacking energy: -102.573 Base-Backbone interact. energy: -0.264 local terms energy: -105.337171 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -244.607050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.607050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.607050 (E_RNA) where: Base-Base interactions energy: -153.003 where: short stacking energy: -92.575 Base-Backbone interact. energy: 0.310 local terms energy: -91.914519 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -19.117 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: 432 Temperature: 1.200000 Total energy: -211.982197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.982197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.982197 (E_RNA) where: Base-Base interactions energy: -121.135 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.299 local terms energy: -90.547780 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -158.631810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.631810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.631810 (E_RNA) where: Base-Base interactions energy: -77.841 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.402 local terms energy: -80.388984 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -119.723255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.723255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.723255 (E_RNA) where: Base-Base interactions energy: -54.056 where: short stacking energy: -48.869 Base-Backbone interact. energy: -0.757 local terms energy: -64.910320 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -12.481 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: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -108.675289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.675289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.675289 (E_RNA) where: Base-Base interactions energy: -40.678 where: short stacking energy: -40.678 Base-Backbone interact. energy: -0.157 local terms energy: -67.840128 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -319.319427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.319427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.319427 (E_RNA) where: Base-Base interactions energy: -205.300 where: short stacking energy: -114.659 Base-Backbone interact. energy: -1.125 local terms energy: -112.893524 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -310.431907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.431907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.431907 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -107.369 Base-Backbone interact. energy: -0.525 local terms energy: -112.123318 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -304.595172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.595172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.595172 (E_RNA) where: Base-Base interactions energy: -193.833 where: short stacking energy: -113.204 Base-Backbone interact. energy: -0.004 local terms energy: -110.758560 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -307.313284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.313284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.313284 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.687 local terms energy: -100.105929 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -279.088255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.088255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.088255 (E_RNA) where: Base-Base interactions energy: -178.277 where: short stacking energy: -90.488 Base-Backbone interact. energy: -1.287 local terms energy: -99.523914 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -229.371731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.371731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.371731 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -82.957 Base-Backbone interact. energy: -0.289 local terms energy: -84.196496 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -224.419256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.419256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.419256 (E_RNA) where: Base-Base interactions energy: -137.391 where: short stacking energy: -72.573 Base-Backbone interact. energy: 1.474 local terms energy: -88.502679 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -15.643 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: 433 Temperature: 1.250000 Total energy: -115.471593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.471593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.471593 (E_RNA) where: Base-Base interactions energy: -42.010 where: short stacking energy: -40.977 Base-Backbone interact. energy: 0.502 local terms energy: -73.963222 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -10.169 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -139.506022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.506022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.506022 (E_RNA) where: Base-Base interactions energy: -67.000 where: short stacking energy: -45.943 Base-Backbone interact. energy: -0.231 local terms energy: -72.275792 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -131.205693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205693 (E_RNA) where: Base-Base interactions energy: -59.401 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.113 local terms energy: -71.691835 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -314.995089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.995089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.995089 (E_RNA) where: Base-Base interactions energy: -202.872 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.795 local terms energy: -111.328043 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -302.120257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.120257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.120257 (E_RNA) where: Base-Base interactions energy: -193.066 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.136 local terms energy: -108.918312 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -28.112 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -309.256167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.256167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.256167 (E_RNA) where: Base-Base interactions energy: -206.442 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.087 local terms energy: -102.726761 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -25.563 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -304.272435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.272435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.272435 (E_RNA) where: Base-Base interactions energy: -196.334 where: short stacking energy: -112.719 Base-Backbone interact. energy: -1.499 local terms energy: -106.439305 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -284.545416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.545416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.545416 (E_RNA) where: Base-Base interactions energy: -179.683 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.151 local terms energy: -104.711897 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -213.743014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.743014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.743014 (E_RNA) where: Base-Base interactions energy: -132.166 where: short stacking energy: -74.171 Base-Backbone interact. energy: -1.342 local terms energy: -80.235554 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -234.691846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.691846 (E_RNA) where: Base-Base interactions energy: -136.005 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.191 local terms energy: -98.495406 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -138.764666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.764666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.764666 (E_RNA) where: Base-Base interactions energy: -62.293 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.073 local terms energy: -76.399110 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -122.982972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.982972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.982972 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -53.200 Base-Backbone interact. energy: -0.098 local terms energy: -69.314854 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -111.271912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.271912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.271912 (E_RNA) where: Base-Base interactions energy: -36.112 where: short stacking energy: -34.073 Base-Backbone interact. energy: -0.213 local terms energy: -74.946908 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -321.234107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.234107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.234107 (E_RNA) where: Base-Base interactions energy: -207.423 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.364 local terms energy: -113.446782 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -318.994302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.994302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.994302 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.166 local terms energy: -116.625706 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -306.926903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.926903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.926903 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.079 local terms energy: -112.994844 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -30.153 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -302.575334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.575334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.575334 (E_RNA) where: Base-Base interactions energy: -190.816 where: short stacking energy: -107.609 Base-Backbone interact. energy: -1.546 local terms energy: -110.213765 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -31.381 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -284.835764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.835764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.835764 (E_RNA) where: Base-Base interactions energy: -181.695 where: short stacking energy: -100.667 Base-Backbone interact. energy: -1.956 local terms energy: -101.184487 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -29.180 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: 435 Temperature: 1.150000 Total energy: -243.501059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.501059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.501059 (E_RNA) where: Base-Base interactions energy: -147.698 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.498 local terms energy: -95.304979 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -19.844 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -196.555039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.555039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.555039 (E_RNA) where: Base-Base interactions energy: -107.434 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.224 local terms energy: -88.897465 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -11.652 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: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -127.906547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.906547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.906547 (E_RNA) where: Base-Base interactions energy: -49.998 where: short stacking energy: -47.294 Base-Backbone interact. energy: 0.105 local terms energy: -78.013322 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -13.219 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -119.430837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.430837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.430837 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -49.917 Base-Backbone interact. energy: -0.224 local terms energy: -69.289635 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -112.016739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.016739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.016739 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -44.919 Base-Backbone interact. energy: -1.309 local terms energy: -63.066133 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -332.367172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.367172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.367172 (E_RNA) where: Base-Base interactions energy: -215.409 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.769 local terms energy: -116.189145 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -300.830105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.830105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.830105 (E_RNA) where: Base-Base interactions energy: -201.171 where: short stacking energy: -111.356 Base-Backbone interact. energy: -1.061 local terms energy: -98.597647 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -304.241354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.241354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.241354 (E_RNA) where: Base-Base interactions energy: -202.109 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.021 local terms energy: -102.110894 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -289.921538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.921538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.921538 (E_RNA) where: Base-Base interactions energy: -186.797 where: short stacking energy: -99.323 Base-Backbone interact. energy: -0.185 local terms energy: -102.939687 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -267.156171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.156171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.156171 (E_RNA) where: Base-Base interactions energy: -165.229 where: short stacking energy: -97.836 Base-Backbone interact. energy: -0.375 local terms energy: -101.551766 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -22.745 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: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -283.794555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.794555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.794555 (E_RNA) where: Base-Base interactions energy: -182.904 where: short stacking energy: -105.007 Base-Backbone interact. energy: -0.283 local terms energy: -100.608287 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -127.115818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.115818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.115818 (E_RNA) where: Base-Base interactions energy: -55.894 where: short stacking energy: -53.409 Base-Backbone interact. energy: -0.206 local terms energy: -71.015540 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.776 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -174.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.725896 (E_RNA) where: Base-Base interactions energy: -111.159 where: short stacking energy: -60.414 Base-Backbone interact. energy: -0.435 local terms energy: -63.132063 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -122.114233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.114233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.114233 (E_RNA) where: Base-Base interactions energy: -54.341 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.456 local terms energy: -67.317611 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -120.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.378426 (E_RNA) where: Base-Base interactions energy: -53.535 where: short stacking energy: -47.605 Base-Backbone interact. energy: -0.126 local terms energy: -66.716798 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -325.024569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.024569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024569 (E_RNA) where: Base-Base interactions energy: -210.359 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.830 local terms energy: -113.836011 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -299.485618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.485618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.485618 (E_RNA) where: Base-Base interactions energy: -194.617 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.148 local terms energy: -104.720629 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -303.337536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.337536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.337536 (E_RNA) where: Base-Base interactions energy: -193.593 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.613 local terms energy: -109.131740 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -26.346 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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -296.478263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.478263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.478263 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -106.720 Base-Backbone interact. energy: -1.205 local terms energy: -95.556613 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -254.279151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.279151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.279151 (E_RNA) where: Base-Base interactions energy: -161.963 where: short stacking energy: -99.497 Base-Backbone interact. energy: 1.247 local terms energy: -93.562176 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -298.035201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.035201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.035201 (E_RNA) where: Base-Base interactions energy: -185.725 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.883 local terms energy: -111.426975 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -143.940159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.940159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.940159 (E_RNA) where: Base-Base interactions energy: -59.622 where: short stacking energy: -57.645 Base-Backbone interact. energy: -1.132 local terms energy: -83.185843 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -9.597 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -203.934787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.934787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.934787 (E_RNA) where: Base-Base interactions energy: -124.982 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.104 local terms energy: -78.849427 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -9.543 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -108.614575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.614575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.614575 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -24.662 Base-Backbone interact. energy: -0.320 local terms energy: -65.919236 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: 2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -118.089557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.089557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.089557 (E_RNA) where: Base-Base interactions energy: -48.952 where: short stacking energy: -48.727 Base-Backbone interact. energy: 0.499 local terms energy: -69.636336 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -321.872030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.872030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.872030 (E_RNA) where: Base-Base interactions energy: -204.735 where: short stacking energy: -108.954 Base-Backbone interact. energy: -1.488 local terms energy: -115.649086 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -34.840 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -329.131371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.131371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.131371 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -113.032 Base-Backbone interact. energy: -1.643 local terms energy: -118.782746 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -309.106866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.106866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.106866 (E_RNA) where: Base-Base interactions energy: -203.462 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.053 local terms energy: -105.592688 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -29.316 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -298.766292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.766292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.766292 (E_RNA) where: Base-Base interactions energy: -199.229 where: short stacking energy: -113.021 Base-Backbone interact. energy: -0.631 local terms energy: -98.905939 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -29.005 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: 438 Temperature: 1.100000 Total energy: -298.177686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.177686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.177686 (E_RNA) where: Base-Base interactions energy: -199.156 where: short stacking energy: -108.593 Base-Backbone interact. energy: -0.679 local terms energy: -98.342697 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -231.914443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.914443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.914443 (E_RNA) where: Base-Base interactions energy: -138.347 where: short stacking energy: -78.028 Base-Backbone interact. energy: -0.846 local terms energy: -92.721004 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -219.641804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.641804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.641804 (E_RNA) where: Base-Base interactions energy: -133.093 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.019 local terms energy: -86.528976 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -16.157 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: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -134.066171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.066171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.066171 (E_RNA) where: Base-Base interactions energy: -52.392 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.046 local terms energy: -81.628351 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -115.178298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.178298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.178298 (E_RNA) where: Base-Base interactions energy: -41.352 where: short stacking energy: -36.865 Base-Backbone interact. energy: -0.438 local terms energy: -73.387739 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -11.039 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -103.520464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.520464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.520464 (E_RNA) where: Base-Base interactions energy: -45.959 where: short stacking energy: -43.309 Base-Backbone interact. energy: 0.134 local terms energy: -57.696094 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: 1.516 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -317.785954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.785954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.785954 (E_RNA) where: Base-Base interactions energy: -208.274 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.595 local terms energy: -108.916637 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -305.924005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.924005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.924005 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.245 local terms energy: -112.059031 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -317.161549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.161549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.161549 (E_RNA) where: Base-Base interactions energy: -211.344 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.013 local terms energy: -105.803898 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -303.554358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.554358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.554358 (E_RNA) where: Base-Base interactions energy: -196.517 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.415 local terms energy: -106.621860 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -26.946 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -299.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.815724 (E_RNA) where: Base-Base interactions energy: -195.476 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.652 local terms energy: -103.687970 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -234.839555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.839555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.839555 (E_RNA) where: Base-Base interactions energy: -149.606 where: short stacking energy: -86.864 Base-Backbone interact. energy: -0.063 local terms energy: -85.170564 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -206.592741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.592741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.592741 (E_RNA) where: Base-Base interactions energy: -124.447 where: short stacking energy: -64.562 Base-Backbone interact. energy: -0.275 local terms energy: -81.870595 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -125.379956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.379956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.379956 (E_RNA) where: Base-Base interactions energy: -51.965 where: short stacking energy: -51.965 Base-Backbone interact. energy: -0.360 local terms energy: -73.054987 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -122.488807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.488807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.488807 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -48.613 Base-Backbone interact. energy: -0.366 local terms energy: -68.688215 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -110.764914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.764914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.764914 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -41.307 Base-Backbone interact. energy: -1.265 local terms energy: -68.192684 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -3.245 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -330.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.655595 (E_RNA) where: Base-Base interactions energy: -215.910 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.805 local terms energy: -113.941239 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -313.277920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.277920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.277920 (E_RNA) where: Base-Base interactions energy: -204.593 where: short stacking energy: -113.842 Base-Backbone interact. energy: -0.055 local terms energy: -108.629393 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -308.019366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.019366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.019366 (E_RNA) where: Base-Base interactions energy: -198.292 where: short stacking energy: -101.376 Base-Backbone interact. energy: 0.696 local terms energy: -110.423993 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -30.029 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -310.154926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.154926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.154926 (E_RNA) where: Base-Base interactions energy: -208.731 where: short stacking energy: -107.678 Base-Backbone interact. energy: -0.050 local terms energy: -101.373433 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -293.227678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.227678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.227678 (E_RNA) where: Base-Base interactions energy: -189.734 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.284 local terms energy: -103.209645 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -246.412067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.412067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.412067 (E_RNA) where: Base-Base interactions energy: -149.147 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.574 local terms energy: -96.690444 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -207.807057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.807057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.807057 (E_RNA) where: Base-Base interactions energy: -125.961 where: short stacking energy: -73.478 Base-Backbone interact. energy: -1.403 local terms energy: -80.442222 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -14.326 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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -135.295012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.295012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.295012 (E_RNA) where: Base-Base interactions energy: -60.707 where: short stacking energy: -54.250 Base-Backbone interact. energy: -0.701 local terms energy: -73.887955 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -6.364 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -122.852215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.852215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.852215 (E_RNA) where: Base-Base interactions energy: -55.017 where: short stacking energy: -55.017 Base-Backbone interact. energy: 0.341 local terms energy: -68.176799 where: bonds (distance) C4'-P energy: -8.954 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -11.718 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -128.648886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.648886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.648886 (E_RNA) where: Base-Base interactions energy: -62.182 where: short stacking energy: -46.518 Base-Backbone interact. energy: -1.186 local terms energy: -65.281356 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -6.443 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -335.274614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.274614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.274614 (E_RNA) where: Base-Base interactions energy: -221.639 where: short stacking energy: -123.918 Base-Backbone interact. energy: -1.489 local terms energy: -112.146502 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -28.554 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -318.778644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.778644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.778644 (E_RNA) where: Base-Base interactions energy: -203.762 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.630 local terms energy: -114.387234 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -299.326854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.326854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.326854 (E_RNA) where: Base-Base interactions energy: -200.212 where: short stacking energy: -116.008 Base-Backbone interact. energy: -1.015 local terms energy: -98.099828 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -302.528420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.528420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.528420 (E_RNA) where: Base-Base interactions energy: -199.320 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.522 local terms energy: -102.686235 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -296.134220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.134220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.134220 (E_RNA) where: Base-Base interactions energy: -185.563 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.003 local terms energy: -110.568448 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -202.479131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.479131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.479131 (E_RNA) where: Base-Base interactions energy: -114.854 where: short stacking energy: -83.612 Base-Backbone interact. energy: 1.234 local terms energy: -88.859672 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -238.232566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.232566 (E_RNA) where: Base-Base interactions energy: -154.093 where: short stacking energy: -93.438 Base-Backbone interact. energy: -0.011 local terms energy: -84.128167 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -147.491739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.491739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.491739 (E_RNA) where: Base-Base interactions energy: -80.755 where: short stacking energy: -55.610 Base-Backbone interact. energy: -0.963 local terms energy: -65.774156 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -1.623 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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -110.622814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.622814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.622814 (E_RNA) where: Base-Base interactions energy: -49.073 where: short stacking energy: -48.185 Base-Backbone interact. energy: -0.090 local terms energy: -61.459805 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -6.691 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -134.671035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.671035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.671035 (E_RNA) where: Base-Base interactions energy: -57.679 where: short stacking energy: -53.251 Base-Backbone interact. energy: 1.286 local terms energy: -78.278239 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -330.257076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.257076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.257076 (E_RNA) where: Base-Base interactions energy: -222.938 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.936 local terms energy: -106.382957 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -330.292887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.292887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.292887 (E_RNA) where: Base-Base interactions energy: -210.674 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.049 local terms energy: -119.569909 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -34.110 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -320.816502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.816502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.816502 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -110.941 Base-Backbone interact. energy: -1.737 local terms energy: -105.461289 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -301.824058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.824058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.824058 (E_RNA) where: Base-Base interactions energy: -201.870 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.728 local terms energy: -99.226114 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -26.210 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -295.571891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.571891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.571891 (E_RNA) where: Base-Base interactions energy: -188.367 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.006 local terms energy: -107.198403 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -198.677527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.677527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.677527 (E_RNA) where: Base-Base interactions energy: -115.670 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.902 local terms energy: -82.104759 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -259.575084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.575084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.575084 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -97.751 Base-Backbone interact. energy: -0.608 local terms energy: -98.802071 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -136.589861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.589861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.589861 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -52.362 Base-Backbone interact. energy: -0.213 local terms energy: -83.656334 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -11.340 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -122.948298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.948298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.948298 (E_RNA) where: Base-Base interactions energy: -51.888 where: short stacking energy: -51.888 Base-Backbone interact. energy: -0.193 local terms energy: -70.867793 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -109.851286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.851286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.851286 (E_RNA) where: Base-Base interactions energy: -53.047 where: short stacking energy: -45.176 Base-Backbone interact. energy: -0.309 local terms energy: -56.495431 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: 0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -331.892261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.892261 (E_RNA) where: Base-Base interactions energy: -216.533 where: short stacking energy: -124.701 Base-Backbone interact. energy: -0.353 local terms energy: -115.006886 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -316.065360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.065360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.065360 (E_RNA) where: Base-Base interactions energy: -196.826 where: short stacking energy: -106.715 Base-Backbone interact. energy: -0.371 local terms energy: -118.868232 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -310.252867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.252867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.252867 (E_RNA) where: Base-Base interactions energy: -203.104 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.714 local terms energy: -106.435371 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -298.541832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.541832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.541832 (E_RNA) where: Base-Base interactions energy: -189.030 where: short stacking energy: -106.804 Base-Backbone interact. energy: -0.340 local terms energy: -109.171494 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -278.250233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.250233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.250233 (E_RNA) where: Base-Base interactions energy: -183.264 where: short stacking energy: -93.928 Base-Backbone interact. energy: 1.133 local terms energy: -96.119129 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -249.797829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.797829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.797829 (E_RNA) where: Base-Base interactions energy: -167.955 where: short stacking energy: -100.145 Base-Backbone interact. energy: -0.040 local terms energy: -81.803132 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -214.306727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.306727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.306727 (E_RNA) where: Base-Base interactions energy: -127.491 where: short stacking energy: -71.765 Base-Backbone interact. energy: -0.214 local terms energy: -86.602107 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -118.975004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.975004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.975004 (E_RNA) where: Base-Base interactions energy: -46.828 where: short stacking energy: -46.828 Base-Backbone interact. energy: -0.318 local terms energy: -71.828330 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -106.465217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.465217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.465217 (E_RNA) where: Base-Base interactions energy: -38.216 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.193 local terms energy: -68.056715 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -5.318 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -131.784083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.784083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.784083 (E_RNA) where: Base-Base interactions energy: -56.833 where: short stacking energy: -50.200 Base-Backbone interact. energy: -0.075 local terms energy: -74.876681 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -326.938069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.938069 (E_RNA) where: Base-Base interactions energy: -212.421 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.134 local terms energy: -114.382625 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -32.312 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -308.084641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.084641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.084641 (E_RNA) where: Base-Base interactions energy: -209.321 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.736 local terms energy: -98.027645 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -304.187625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.187625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.187625 (E_RNA) where: Base-Base interactions energy: -191.364 where: short stacking energy: -110.092 Base-Backbone interact. energy: -1.235 local terms energy: -111.588789 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -29.095 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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -298.482205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.482205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.482205 (E_RNA) where: Base-Base interactions energy: -189.375 where: short stacking energy: -106.479 Base-Backbone interact. energy: -0.980 local terms energy: -108.127148 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -297.015129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.015129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.015129 (E_RNA) where: Base-Base interactions energy: -191.507 where: short stacking energy: -98.345 Base-Backbone interact. energy: -0.378 local terms energy: -105.129720 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -264.727816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.727816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.727816 (E_RNA) where: Base-Base interactions energy: -169.939 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.281 local terms energy: -94.507933 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -290.528745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.528745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.528745 (E_RNA) where: Base-Base interactions energy: -190.369 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.673 local terms energy: -99.487110 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -125.013612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.013612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.013612 (E_RNA) where: Base-Base interactions energy: -49.262 where: short stacking energy: -41.087 Base-Backbone interact. energy: -0.383 local terms energy: -75.367961 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -11.985 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -118.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.941378 (E_RNA) where: Base-Base interactions energy: -50.995 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.204 local terms energy: -67.742682 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -144.666100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.666100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.666100 (E_RNA) where: Base-Base interactions energy: -73.574 where: short stacking energy: -64.180 Base-Backbone interact. energy: 0.940 local terms energy: -72.032060 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.224 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -318.155632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.155632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.155632 (E_RNA) where: Base-Base interactions energy: -217.712 where: short stacking energy: -109.200 Base-Backbone interact. energy: -1.241 local terms energy: -99.201935 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -306.846323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.846323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.846323 (E_RNA) where: Base-Base interactions energy: -203.036 where: short stacking energy: -108.996 Base-Backbone interact. energy: -1.517 local terms energy: -102.293056 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -311.263015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.263015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.263015 (E_RNA) where: Base-Base interactions energy: -196.082 where: short stacking energy: -109.881 Base-Backbone interact. energy: -1.150 local terms energy: -114.031150 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -298.845253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.845253 (E_RNA) where: Base-Base interactions energy: -202.171 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.619 local terms energy: -96.054831 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -285.908631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.908631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.908631 (E_RNA) where: Base-Base interactions energy: -183.713 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.080 local terms energy: -102.116520 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -287.203266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.203266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.203266 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -113.446 Base-Backbone interact. energy: -0.125 local terms energy: -94.601490 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -30.337 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -242.274014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.274014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.274014 (E_RNA) where: Base-Base interactions energy: -155.318 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.104 local terms energy: -86.852236 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -16.686 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -131.872103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.872103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.872103 (E_RNA) where: Base-Base interactions energy: -56.896 where: short stacking energy: -56.896 Base-Backbone interact. energy: -0.229 local terms energy: -74.747202 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.054 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -123.474563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.474563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.474563 (E_RNA) where: Base-Base interactions energy: -55.359 where: short stacking energy: -55.359 Base-Backbone interact. energy: -1.519 local terms energy: -66.595771 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -114.067745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.067745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.067745 (E_RNA) where: Base-Base interactions energy: -49.529 where: short stacking energy: -41.903 Base-Backbone interact. energy: 1.929 local terms energy: -66.468059 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -7.067 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: 446 Temperature: 0.900000 Total energy: -319.897733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.897733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.897733 (E_RNA) where: Base-Base interactions energy: -211.770 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.765 local terms energy: -107.363292 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -317.030823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.030823 (E_RNA) where: Base-Base interactions energy: -206.957 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.877 local terms energy: -109.197050 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -310.697601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.697601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.697601 (E_RNA) where: Base-Base interactions energy: -197.317 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.996 local terms energy: -112.384297 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -30.788 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -313.154878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.154878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.154878 (E_RNA) where: Base-Base interactions energy: -201.451 where: short stacking energy: -108.463 Base-Backbone interact. energy: -1.475 local terms energy: -110.228603 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -31.663 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -300.740149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.740149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.740149 (E_RNA) where: Base-Base interactions energy: -196.436 where: short stacking energy: -111.211 Base-Backbone interact. energy: -1.214 local terms energy: -103.090808 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -280.992581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.992581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.992581 (E_RNA) where: Base-Base interactions energy: -183.682 where: short stacking energy: -95.767 Base-Backbone interact. energy: -0.478 local terms energy: -96.833211 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -226.289659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.289659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.289659 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -77.261 Base-Backbone interact. energy: -0.854 local terms energy: -89.403626 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -17.406 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: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -133.268019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.268019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.268019 (E_RNA) where: Base-Base interactions energy: -54.364 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.234 local terms energy: -78.670628 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -135.211253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.211253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.211253 (E_RNA) where: Base-Base interactions energy: -67.281 where: short stacking energy: -52.508 Base-Backbone interact. energy: -0.792 local terms energy: -67.138175 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -10.780 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -119.987215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.987215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.987215 (E_RNA) where: Base-Base interactions energy: -52.320 where: short stacking energy: -32.509 Base-Backbone interact. energy: -0.106 local terms energy: -67.561304 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -328.974127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.974127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.974127 (E_RNA) where: Base-Base interactions energy: -214.754 where: short stacking energy: -116.055 Base-Backbone interact. energy: 0.182 local terms energy: -114.402224 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -317.836164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.836164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.836164 (E_RNA) where: Base-Base interactions energy: -203.588 where: short stacking energy: -108.095 Base-Backbone interact. energy: -1.340 local terms energy: -112.908803 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -312.002119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.002119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.002119 (E_RNA) where: Base-Base interactions energy: -205.311 where: short stacking energy: -106.910 Base-Backbone interact. energy: 0.493 local terms energy: -107.183720 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -308.304207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.304207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.304207 (E_RNA) where: Base-Base interactions energy: -201.046 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.555 local terms energy: -106.703092 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -286.274898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.274898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.274898 (E_RNA) where: Base-Base interactions energy: -186.272 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.407 local terms energy: -99.595609 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -276.570870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.570870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.570870 (E_RNA) where: Base-Base interactions energy: -181.280 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.982 local terms energy: -94.308577 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -237.046299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.046299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046299 (E_RNA) where: Base-Base interactions energy: -143.822 where: short stacking energy: -90.462 Base-Backbone interact. energy: -1.216 local terms energy: -92.007861 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -123.936721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.936721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.936721 (E_RNA) where: Base-Base interactions energy: -54.102 where: short stacking energy: -54.102 Base-Backbone interact. energy: 0.028 local terms energy: -69.863104 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -2.555 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -117.414873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.414873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.414873 (E_RNA) where: Base-Base interactions energy: -54.220 where: short stacking energy: -44.692 Base-Backbone interact. energy: -0.187 local terms energy: -63.008225 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -122.802534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.802534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.802534 (E_RNA) where: Base-Base interactions energy: -58.721 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.116 local terms energy: -63.964843 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -4.649 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: 448 Temperature: 0.900000 Total energy: -329.952964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.952964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.952964 (E_RNA) where: Base-Base interactions energy: -223.769 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.362 local terms energy: -105.821081 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -28.337 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -320.739148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.739148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.739148 (E_RNA) where: Base-Base interactions energy: -211.732 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.616 local terms energy: -108.390823 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -305.290484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.290484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.290484 (E_RNA) where: Base-Base interactions energy: -192.331 where: short stacking energy: -113.850 Base-Backbone interact. energy: -1.415 local terms energy: -111.544474 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -32.101 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: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -301.497183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.497183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.497183 (E_RNA) where: Base-Base interactions energy: -185.951 where: short stacking energy: -103.569 Base-Backbone interact. energy: -0.597 local terms energy: -114.948981 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -280.737718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.737718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.737718 (E_RNA) where: Base-Base interactions energy: -179.340 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.999 local terms energy: -100.399168 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -286.841797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841797 (E_RNA) where: Base-Base interactions energy: -177.127 where: short stacking energy: -88.276 Base-Backbone interact. energy: -1.098 local terms energy: -108.616645 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -27.356 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -245.146405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.146405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.146405 (E_RNA) where: Base-Base interactions energy: -154.267 where: short stacking energy: -82.608 Base-Backbone interact. energy: -1.460 local terms energy: -89.419085 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -133.655289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.655289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.655289 (E_RNA) where: Base-Base interactions energy: -58.950 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.154 local terms energy: -74.551366 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -116.635346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.635346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.635346 (E_RNA) where: Base-Base interactions energy: -50.175 where: short stacking energy: -50.175 Base-Backbone interact. energy: -1.632 local terms energy: -64.828086 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -117.189489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.189489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.189489 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -36.339 Base-Backbone interact. energy: 0.270 local terms energy: -71.689926 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -327.654109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.654109 (E_RNA) where: Base-Base interactions energy: -210.888 where: short stacking energy: -112.622 Base-Backbone interact. energy: -1.600 local terms energy: -115.165934 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -324.471238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.471238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.471238 (E_RNA) where: Base-Base interactions energy: -222.364 where: short stacking energy: -118.021 Base-Backbone interact. energy: -2.008 local terms energy: -100.098925 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -315.794964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.794964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.794964 (E_RNA) where: Base-Base interactions energy: -202.472 where: short stacking energy: -110.011 Base-Backbone interact. energy: 0.115 local terms energy: -113.437811 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -285.357424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.357424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.357424 (E_RNA) where: Base-Base interactions energy: -185.676 where: short stacking energy: -109.601 Base-Backbone interact. energy: -0.664 local terms energy: -99.017784 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -290.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.600979 (E_RNA) where: Base-Base interactions energy: -176.931 where: short stacking energy: -98.090 Base-Backbone interact. energy: -0.177 local terms energy: -113.493420 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -276.347186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.347186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.347186 (E_RNA) where: Base-Base interactions energy: -181.294 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.777 local terms energy: -94.275605 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -243.563798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.563798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.563798 (E_RNA) where: Base-Base interactions energy: -156.470 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.083 local terms energy: -87.010936 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -123.617564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.617564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.617564 (E_RNA) where: Base-Base interactions energy: -62.232 where: short stacking energy: -60.589 Base-Backbone interact. energy: -0.415 local terms energy: -60.970335 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -4.621 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -100.155108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.155108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.155108 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -39.864 Base-Backbone interact. energy: -0.318 local terms energy: -60.145687 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -113.093881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.093881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.093881 (E_RNA) where: Base-Base interactions energy: -50.474 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.382 local terms energy: -62.237829 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -6.107 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: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -334.226212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.226212 (E_RNA) where: Base-Base interactions energy: -226.587 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.519 local terms energy: -107.120013 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -319.522074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.522074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.522074 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -101.368 Base-Backbone interact. energy: -1.831 local terms energy: -111.764028 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -303.383142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.383142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.383142 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.411 local terms energy: -96.785579 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -293.665038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.665038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.665038 (E_RNA) where: Base-Base interactions energy: -196.339 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.343 local terms energy: -96.983666 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -28.378 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -277.422478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.422478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.422478 (E_RNA) where: Base-Base interactions energy: -187.201 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.878 local terms energy: -89.343643 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -211.886864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.886864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.886864 (E_RNA) where: Base-Base interactions energy: -129.024 where: short stacking energy: -76.866 Base-Backbone interact. energy: 0.182 local terms energy: -83.044698 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -14.229 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -250.903838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.903838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.903838 (E_RNA) where: Base-Base interactions energy: -168.160 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.160 local terms energy: -82.583618 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -20.531 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -133.611777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.611777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.611777 (E_RNA) where: Base-Base interactions energy: -57.219 where: short stacking energy: -57.419 Base-Backbone interact. energy: -0.129 local terms energy: -76.264191 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -10.413 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: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -110.649459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.649459 (E_RNA) where: Base-Base interactions energy: -39.874 where: short stacking energy: -39.863 Base-Backbone interact. energy: -0.044 local terms energy: -70.731721 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -109.629021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.629021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.629021 (E_RNA) where: Base-Base interactions energy: -43.538 where: short stacking energy: -43.538 Base-Backbone interact. energy: -0.500 local terms energy: -65.590863 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -5.378 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -324.778739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.778739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.778739 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -109.101 Base-Backbone interact. energy: -2.107 local terms energy: -106.793217 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -321.625342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.625342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.625342 (E_RNA) where: Base-Base interactions energy: -216.523 where: short stacking energy: -107.211 Base-Backbone interact. energy: -1.304 local terms energy: -103.797700 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -309.239300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.239300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.239300 (E_RNA) where: Base-Base interactions energy: -204.407 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.001 local terms energy: -104.831851 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -31.793 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -300.602920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.602920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.602920 (E_RNA) where: Base-Base interactions energy: -191.554 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.133 local terms energy: -108.915713 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -280.107924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.107924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.107924 (E_RNA) where: Base-Base interactions energy: -176.983 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.990 local terms energy: -102.134486 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -278.724200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.724200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.724200 (E_RNA) where: Base-Base interactions energy: -174.914 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.103 local terms energy: -103.706991 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -218.492767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.492767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.492767 (E_RNA) where: Base-Base interactions energy: -135.328 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.014 local terms energy: -83.150429 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -134.799302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.799302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.799302 (E_RNA) where: Base-Base interactions energy: -62.704 where: short stacking energy: -62.425 Base-Backbone interact. energy: -0.066 local terms energy: -72.029196 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -117.858887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.858887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.858887 (E_RNA) where: Base-Base interactions energy: -46.584 where: short stacking energy: -46.584 Base-Backbone interact. energy: -0.261 local terms energy: -71.014001 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -6.471 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -97.006322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.006322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.006322 (E_RNA) where: Base-Base interactions energy: -32.520 where: short stacking energy: -32.520 Base-Backbone interact. energy: -0.187 local terms energy: -64.299304 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -12.245 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: 452 Temperature: 0.900000 Total energy: -322.782739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.782739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782739 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -114.220 Base-Backbone interact. energy: 1.783 local terms energy: -102.010099 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -29.154 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: 452 Temperature: 0.950000 Total energy: -328.903404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.903404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.903404 (E_RNA) where: Base-Base interactions energy: -213.664 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.635 local terms energy: -114.604723 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -304.511235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.511235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.511235 (E_RNA) where: Base-Base interactions energy: -201.850 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.590 local terms energy: -102.070973 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -282.907968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.907968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.907968 (E_RNA) where: Base-Base interactions energy: -183.177 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.432 local terms energy: -99.298822 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -281.212631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.212631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.212631 (E_RNA) where: Base-Base interactions energy: -180.026 where: short stacking energy: -98.507 Base-Backbone interact. energy: -0.191 local terms energy: -100.996301 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -293.092043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.092043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.092043 (E_RNA) where: Base-Base interactions energy: -190.605 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.674 local terms energy: -101.812729 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -201.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.503360 (E_RNA) where: Base-Base interactions energy: -134.062 where: short stacking energy: -81.545 Base-Backbone interact. energy: 2.502 local terms energy: -69.943656 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -8.779 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -131.023692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.023692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.023692 (E_RNA) where: Base-Base interactions energy: -56.094 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.265 local terms energy: -74.664567 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -120.733964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.733964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.733964 (E_RNA) where: Base-Base interactions energy: -45.824 where: short stacking energy: -37.755 Base-Backbone interact. energy: -0.310 local terms energy: -74.600217 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -112.225416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.225416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.225416 (E_RNA) where: Base-Base interactions energy: -46.758 where: short stacking energy: -46.373 Base-Backbone interact. energy: -0.232 local terms energy: -65.235606 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -2.927 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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -329.210387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.210387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.210387 (E_RNA) where: Base-Base interactions energy: -218.344 where: short stacking energy: -116.757 Base-Backbone interact. energy: -0.201 local terms energy: -110.665275 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -329.583138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.583138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.583138 (E_RNA) where: Base-Base interactions energy: -213.270 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.819 local terms energy: -115.493541 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -325.134442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.134442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.134442 (E_RNA) where: Base-Base interactions energy: -215.150 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.416 local terms energy: -109.568846 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -284.620630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.620630 (E_RNA) where: Base-Base interactions energy: -181.976 where: short stacking energy: -100.240 Base-Backbone interact. energy: -0.335 local terms energy: -102.309871 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -291.625276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.625276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.625276 (E_RNA) where: Base-Base interactions energy: -190.249 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.826 local terms energy: -100.549665 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -25.547 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -291.543133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.543133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543133 (E_RNA) where: Base-Base interactions energy: -186.179 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.041 local terms energy: -105.322451 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -223.819080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.819080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.819080 (E_RNA) where: Base-Base interactions energy: -139.754 where: short stacking energy: -85.849 Base-Backbone interact. energy: -0.962 local terms energy: -83.103076 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -139.027846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.027846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.027846 (E_RNA) where: Base-Base interactions energy: -78.699 where: short stacking energy: -56.844 Base-Backbone interact. energy: 0.799 local terms energy: -61.127155 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -139.771733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.771733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.771733 (E_RNA) where: Base-Base interactions energy: -58.269 where: short stacking energy: -56.632 Base-Backbone interact. energy: -0.387 local terms energy: -81.116124 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -7.634 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -107.483089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.483089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.483089 (E_RNA) where: Base-Base interactions energy: -39.941 where: short stacking energy: -38.558 Base-Backbone interact. energy: -0.051 local terms energy: -67.491349 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -316.921099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.921099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.921099 (E_RNA) where: Base-Base interactions energy: -202.978 where: short stacking energy: -111.002 Base-Backbone interact. energy: -1.001 local terms energy: -112.942232 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -318.343710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.343710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.343710 (E_RNA) where: Base-Base interactions energy: -206.467 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.579 local terms energy: -111.297166 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -303.623872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.623872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.623872 (E_RNA) where: Base-Base interactions energy: -198.416 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.501 local terms energy: -104.707279 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -280.189900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.189900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.189900 (E_RNA) where: Base-Base interactions energy: -189.393 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.921 local terms energy: -89.876576 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -287.592642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.592642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.592642 (E_RNA) where: Base-Base interactions energy: -186.006 where: short stacking energy: -102.782 Base-Backbone interact. energy: -0.985 local terms energy: -100.601603 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -261.536001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.536001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.536001 (E_RNA) where: Base-Base interactions energy: -170.324 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.250 local terms energy: -90.961777 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -200.558765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.558765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.558765 (E_RNA) where: Base-Base interactions energy: -129.987 where: short stacking energy: -75.170 Base-Backbone interact. energy: -0.114 local terms energy: -70.457662 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -124.618482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.618482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.618482 (E_RNA) where: Base-Base interactions energy: -54.299 where: short stacking energy: -54.083 Base-Backbone interact. energy: -1.066 local terms energy: -69.254281 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -12.296 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: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -121.714021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.714021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.714021 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.249 local terms energy: -80.031799 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -12.315 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -108.279754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.279754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.279754 (E_RNA) where: Base-Base interactions energy: -34.988 where: short stacking energy: -31.878 Base-Backbone interact. energy: -0.306 local terms energy: -72.985741 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -318.946375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.946375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.946375 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.808 local terms energy: -111.986928 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -322.076399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076399 (E_RNA) where: Base-Base interactions energy: -216.809 where: short stacking energy: -124.938 Base-Backbone interact. energy: 0.093 local terms energy: -105.360139 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -303.644466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.644466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.644466 (E_RNA) where: Base-Base interactions energy: -196.553 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.401 local terms energy: -106.690428 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -300.265155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.265155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.265155 (E_RNA) where: Base-Base interactions energy: -196.781 where: short stacking energy: -106.117 Base-Backbone interact. energy: -0.440 local terms energy: -103.044130 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -298.540609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.540609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.540609 (E_RNA) where: Base-Base interactions energy: -192.352 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.576 local terms energy: -105.612535 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -257.783339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.783339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.783339 (E_RNA) where: Base-Base interactions energy: -166.982 where: short stacking energy: -95.477 Base-Backbone interact. energy: -1.192 local terms energy: -89.609190 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -231.489344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.489344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.489344 (E_RNA) where: Base-Base interactions energy: -141.297 where: short stacking energy: -78.654 Base-Backbone interact. energy: -1.270 local terms energy: -88.922529 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -13.943 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -124.119207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.119207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.119207 (E_RNA) where: Base-Base interactions energy: -59.965 where: short stacking energy: -59.965 Base-Backbone interact. energy: -0.297 local terms energy: -63.856464 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -111.141507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.141507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.141507 (E_RNA) where: Base-Base interactions energy: -45.890 where: short stacking energy: -29.898 Base-Backbone interact. energy: 0.623 local terms energy: -65.874109 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -139.637460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.637460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.637460 (E_RNA) where: Base-Base interactions energy: -66.579 where: short stacking energy: -39.301 Base-Backbone interact. energy: -1.472 local terms energy: -71.585844 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -12.703 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: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -324.306149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.306149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.306149 (E_RNA) where: Base-Base interactions energy: -213.630 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.835 local terms energy: -109.841623 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -304.141652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.141652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.141652 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.688 local terms energy: -101.343569 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -299.897017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.897017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.897017 (E_RNA) where: Base-Base interactions energy: -193.450 where: short stacking energy: -98.470 Base-Backbone interact. energy: -0.266 local terms energy: -106.181300 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -26.965 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -293.380336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.380336 (E_RNA) where: Base-Base interactions energy: -193.596 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.533 local terms energy: -99.251184 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -293.707193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.707193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.707193 (E_RNA) where: Base-Base interactions energy: -198.020 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.509 local terms energy: -95.178018 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -274.708984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.708984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.708984 (E_RNA) where: Base-Base interactions energy: -185.645 where: short stacking energy: -103.758 Base-Backbone interact. energy: -1.516 local terms energy: -87.548131 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -20.515 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: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -219.323426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.323426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.323426 (E_RNA) where: Base-Base interactions energy: -122.062 where: short stacking energy: -70.979 Base-Backbone interact. energy: -0.117 local terms energy: -97.144173 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -131.662517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.662517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.662517 (E_RNA) where: Base-Base interactions energy: -56.277 where: short stacking energy: -51.054 Base-Backbone interact. energy: -0.963 local terms energy: -74.422813 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -149.232558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.232558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.232558 (E_RNA) where: Base-Base interactions energy: -87.571 where: short stacking energy: -47.683 Base-Backbone interact. energy: 1.553 local terms energy: -63.214302 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -11.423 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: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -116.078261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.078261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.078261 (E_RNA) where: Base-Base interactions energy: -42.616 where: short stacking energy: -42.616 Base-Backbone interact. energy: -0.091 local terms energy: -73.370596 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -7.574 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: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -314.191921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.191921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.191921 (E_RNA) where: Base-Base interactions energy: -200.476 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.334 local terms energy: -113.382327 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -305.919880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.919880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.919880 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -114.328 Base-Backbone interact. energy: -0.482 local terms energy: -109.358986 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -304.985365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.985365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.985365 (E_RNA) where: Base-Base interactions energy: -198.812 where: short stacking energy: -106.767 Base-Backbone interact. energy: -0.662 local terms energy: -105.511037 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -283.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.493439 (E_RNA) where: Base-Base interactions energy: -181.772 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.043 local terms energy: -101.678316 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -291.127527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.127527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.127527 (E_RNA) where: Base-Base interactions energy: -185.561 where: short stacking energy: -111.029 Base-Backbone interact. energy: -1.658 local terms energy: -103.908507 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -27.279 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: 457 Temperature: 1.150000 Total energy: -278.796828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.796828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.796828 (E_RNA) where: Base-Base interactions energy: -185.710 where: short stacking energy: -106.225 Base-Backbone interact. energy: -1.520 local terms energy: -91.567008 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -204.734323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.734323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.734323 (E_RNA) where: Base-Base interactions energy: -123.122 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.218 local terms energy: -81.394712 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -15.806 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: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -187.274713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.274713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.274713 (E_RNA) where: Base-Base interactions energy: -126.282 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.256 local terms energy: -60.736922 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -124.848074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.848074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.848074 (E_RNA) where: Base-Base interactions energy: -53.513 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.117 local terms energy: -71.217750 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -123.919354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.919354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.919354 (E_RNA) where: Base-Base interactions energy: -54.408 where: short stacking energy: -43.206 Base-Backbone interact. energy: -0.478 local terms energy: -69.033762 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -322.318028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.318028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.318028 (E_RNA) where: Base-Base interactions energy: -203.292 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.305 local terms energy: -118.721694 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -315.553617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.553617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.553617 (E_RNA) where: Base-Base interactions energy: -205.807 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.001 local terms energy: -109.745693 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -310.165044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.165044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.165044 (E_RNA) where: Base-Base interactions energy: -204.617 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.307 local terms energy: -105.240920 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -300.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.012844 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -102.077 Base-Backbone interact. energy: -2.316 local terms energy: -101.134364 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -24.321 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -267.487782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.487782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.487782 (E_RNA) where: Base-Base interactions energy: -170.945 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.730 local terms energy: -95.813406 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -261.213210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.213210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.213210 (E_RNA) where: Base-Base interactions energy: -175.681 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.180 local terms energy: -85.352347 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -225.372638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.372638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.372638 (E_RNA) where: Base-Base interactions energy: -138.332 where: short stacking energy: -80.758 Base-Backbone interact. energy: -0.479 local terms energy: -86.561393 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -194.830391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.830391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.830391 (E_RNA) where: Base-Base interactions energy: -118.169 where: short stacking energy: -59.100 Base-Backbone interact. energy: -0.088 local terms energy: -76.573252 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -10.080 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -115.562325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.562325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.562325 (E_RNA) where: Base-Base interactions energy: -50.014 where: short stacking energy: -49.645 Base-Backbone interact. energy: -0.111 local terms energy: -65.437519 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -111.740920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.740920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.740920 (E_RNA) where: Base-Base interactions energy: -49.901 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.506 local terms energy: -61.333801 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -311.577731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.577731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.577731 (E_RNA) where: Base-Base interactions energy: -204.165 where: short stacking energy: -108.193 Base-Backbone interact. energy: -1.038 local terms energy: -106.374923 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -325.183939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.183939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.183939 (E_RNA) where: Base-Base interactions energy: -211.993 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.413 local terms energy: -112.777796 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -309.054083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.054083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.054083 (E_RNA) where: Base-Base interactions energy: -200.459 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.597 local terms energy: -107.998582 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -30.476 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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -296.003529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.003529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.003529 (E_RNA) where: Base-Base interactions energy: -193.205 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.693 local terms energy: -102.105068 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -284.596945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.596945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.596945 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -94.902 Base-Backbone interact. energy: -0.006 local terms energy: -98.764299 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -24.893 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -268.582557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.582557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.582557 (E_RNA) where: Base-Base interactions energy: -182.937 where: short stacking energy: -99.027 Base-Backbone interact. energy: 0.865 local terms energy: -86.510511 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -218.468359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.468359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.468359 (E_RNA) where: Base-Base interactions energy: -135.525 where: short stacking energy: -76.576 Base-Backbone interact. energy: -0.129 local terms energy: -82.814683 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -193.794350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.794350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.794350 (E_RNA) where: Base-Base interactions energy: -114.818 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.154 local terms energy: -78.822334 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -14.415 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: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -107.438439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.438439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.438439 (E_RNA) where: Base-Base interactions energy: -36.094 where: short stacking energy: -36.094 Base-Backbone interact. energy: -0.459 local terms energy: -70.885236 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -123.059983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.059983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.059983 (E_RNA) where: Base-Base interactions energy: -65.222 where: short stacking energy: -49.360 Base-Backbone interact. energy: 3.207 local terms energy: -61.045132 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -4.641 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -325.963840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.963840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.963840 (E_RNA) where: Base-Base interactions energy: -212.061 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.417 local terms energy: -113.485272 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -318.545089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.545089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.545089 (E_RNA) where: Base-Base interactions energy: -211.324 where: short stacking energy: -122.606 Base-Backbone interact. energy: -2.169 local terms energy: -105.052656 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -312.992521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.992521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.992521 (E_RNA) where: Base-Base interactions energy: -209.312 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.000 local terms energy: -103.679847 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -299.522778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.522778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.522778 (E_RNA) where: Base-Base interactions energy: -186.723 where: short stacking energy: -100.664 Base-Backbone interact. energy: 0.437 local terms energy: -113.236827 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -283.105461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.105461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105461 (E_RNA) where: Base-Base interactions energy: -177.711 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.112 local terms energy: -105.281695 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -280.061674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.061674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.061674 (E_RNA) where: Base-Base interactions energy: -179.669 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.402 local terms energy: -99.990990 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -217.082483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.082483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.082483 (E_RNA) where: Base-Base interactions energy: -134.192 where: short stacking energy: -81.099 Base-Backbone interact. energy: 0.557 local terms energy: -83.447223 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -136.814583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.814583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.814583 (E_RNA) where: Base-Base interactions energy: -57.621 where: short stacking energy: -57.621 Base-Backbone interact. energy: -0.244 local terms energy: -78.949707 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -12.298 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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -116.974366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.974366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.974366 (E_RNA) where: Base-Base interactions energy: -54.858 where: short stacking energy: -39.197 Base-Backbone interact. energy: -1.255 local terms energy: -60.861199 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -107.117043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.117043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.117043 (E_RNA) where: Base-Base interactions energy: -34.588 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.054 local terms energy: -72.475169 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -325.159244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.159244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.159244 (E_RNA) where: Base-Base interactions energy: -211.062 where: short stacking energy: -123.678 Base-Backbone interact. energy: -1.389 local terms energy: -112.708460 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -313.473138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.473138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.473138 (E_RNA) where: Base-Base interactions energy: -201.937 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.428 local terms energy: -111.108265 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -304.292690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.292690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.292690 (E_RNA) where: Base-Base interactions energy: -197.608 where: short stacking energy: -111.113 Base-Backbone interact. energy: -1.024 local terms energy: -105.660657 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -300.956485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.956485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.956485 (E_RNA) where: Base-Base interactions energy: -192.179 where: short stacking energy: -112.532 Base-Backbone interact. energy: -0.331 local terms energy: -108.447207 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -295.494155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.494155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.494155 (E_RNA) where: Base-Base interactions energy: -200.551 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.018 local terms energy: -94.924699 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -293.632364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.632364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.632364 (E_RNA) where: Base-Base interactions energy: -193.368 where: short stacking energy: -106.537 Base-Backbone interact. energy: -0.322 local terms energy: -99.942429 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -234.559657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.559657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.559657 (E_RNA) where: Base-Base interactions energy: -139.700 where: short stacking energy: -88.040 Base-Backbone interact. energy: -1.441 local terms energy: -93.418301 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -130.789581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.789581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.789581 (E_RNA) where: Base-Base interactions energy: -62.496 where: short stacking energy: -60.748 Base-Backbone interact. energy: -0.257 local terms energy: -68.036253 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -9.498 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -174.155728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.155728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.155728 (E_RNA) where: Base-Base interactions energy: -99.046 where: short stacking energy: -67.855 Base-Backbone interact. energy: 0.093 local terms energy: -75.202819 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.152 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -106.426411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.426411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.426411 (E_RNA) where: Base-Base interactions energy: -49.884 where: short stacking energy: -48.156 Base-Backbone interact. energy: -0.688 local terms energy: -55.854989 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -3.775 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -323.575014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.575014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.575014 (E_RNA) where: Base-Base interactions energy: -212.099 where: short stacking energy: -121.875 Base-Backbone interact. energy: -0.605 local terms energy: -110.871516 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -312.792720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.792720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.792720 (E_RNA) where: Base-Base interactions energy: -197.844 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.475 local terms energy: -114.473810 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -305.927385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.927385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.927385 (E_RNA) where: Base-Base interactions energy: -199.176 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.138 local terms energy: -106.613447 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -308.686510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.686510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.686510 (E_RNA) where: Base-Base interactions energy: -191.492 where: short stacking energy: -110.391 Base-Backbone interact. energy: 0.279 local terms energy: -117.473686 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -29.636 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -293.003213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.003213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.003213 (E_RNA) where: Base-Base interactions energy: -196.627 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.423 local terms energy: -95.953449 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -289.952376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.952376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.952376 (E_RNA) where: Base-Base interactions energy: -197.095 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.480 local terms energy: -92.377161 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -227.652331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.652331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.652331 (E_RNA) where: Base-Base interactions energy: -145.653 where: short stacking energy: -87.715 Base-Backbone interact. energy: -0.241 local terms energy: -81.758447 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -134.716125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.716125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.716125 (E_RNA) where: Base-Base interactions energy: -69.959 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.254 local terms energy: -64.503449 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -6.859 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: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -133.495000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.495000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.495000 (E_RNA) where: Base-Base interactions energy: -56.830 where: short stacking energy: -54.237 Base-Backbone interact. energy: 0.834 local terms energy: -77.499266 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -120.492741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.492741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.492741 (E_RNA) where: Base-Base interactions energy: -55.766 where: short stacking energy: -52.521 Base-Backbone interact. energy: -0.545 local terms energy: -64.181638 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -3.360 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -320.694673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.694673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.694673 (E_RNA) where: Base-Base interactions energy: -214.644 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.100 local terms energy: -105.951401 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -308.430537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.430537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.430537 (E_RNA) where: Base-Base interactions energy: -202.827 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.424 local terms energy: -105.179640 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -296.957968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.957968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.957968 (E_RNA) where: Base-Base interactions energy: -193.900 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.843 local terms energy: -102.214812 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -296.903274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.903274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.903274 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -107.839 Base-Backbone interact. energy: -0.763 local terms energy: -107.712423 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -297.596957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.596957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.596957 (E_RNA) where: Base-Base interactions energy: -192.246 where: short stacking energy: -106.631 Base-Backbone interact. energy: -0.087 local terms energy: -105.263722 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -259.639323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.639323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.639323 (E_RNA) where: Base-Base interactions energy: -168.227 where: short stacking energy: -100.107 Base-Backbone interact. energy: -1.610 local terms energy: -89.802487 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -22.844 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: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -224.972928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.972928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.972928 (E_RNA) where: Base-Base interactions energy: -133.950 where: short stacking energy: -85.545 Base-Backbone interact. energy: 0.594 local terms energy: -91.616649 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -126.612432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.612432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.612432 (E_RNA) where: Base-Base interactions energy: -56.223 where: short stacking energy: -54.271 Base-Backbone interact. energy: -0.784 local terms energy: -69.605139 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -10.054 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -123.700490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.700490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.700490 (E_RNA) where: Base-Base interactions energy: -54.076 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.310 local terms energy: -69.314171 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -117.107019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.107019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.107019 (E_RNA) where: Base-Base interactions energy: -55.065 where: short stacking energy: -31.790 Base-Backbone interact. energy: -0.739 local terms energy: -61.303044 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -325.352188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.352188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.352188 (E_RNA) where: Base-Base interactions energy: -213.228 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.114 local terms energy: -112.009879 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -312.307221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.307221 (E_RNA) where: Base-Base interactions energy: -207.686 where: short stacking energy: -114.002 Base-Backbone interact. energy: 0.018 local terms energy: -104.639283 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -306.139537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.139537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.139537 (E_RNA) where: Base-Base interactions energy: -194.112 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.229 local terms energy: -111.798296 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -301.895377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.895377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.895377 (E_RNA) where: Base-Base interactions energy: -201.666 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.685 local terms energy: -99.544641 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -29.038 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: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -283.804753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.804753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.804753 (E_RNA) where: Base-Base interactions energy: -184.587 where: short stacking energy: -98.392 Base-Backbone interact. energy: -2.636 local terms energy: -96.580878 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -291.418528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.418528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.418528 (E_RNA) where: Base-Base interactions energy: -192.293 where: short stacking energy: -110.384 Base-Backbone interact. energy: -0.030 local terms energy: -99.095447 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -232.773418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.773418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.773418 (E_RNA) where: Base-Base interactions energy: -149.976 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.729 local terms energy: -82.068205 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -15.802 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -129.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.312752 (E_RNA) where: Base-Base interactions energy: -50.206 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.147 local terms energy: -78.959469 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -132.320863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.320863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.320863 (E_RNA) where: Base-Base interactions energy: -61.726 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.226 local terms energy: -70.368404 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -10.976 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: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -111.269963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.269963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.269963 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.649 local terms energy: -72.265574 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -316.882779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.882779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.882779 (E_RNA) where: Base-Base interactions energy: -215.684 where: short stacking energy: -112.052 Base-Backbone interact. energy: -1.421 local terms energy: -99.777117 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -308.334743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.334743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.334743 (E_RNA) where: Base-Base interactions energy: -197.618 where: short stacking energy: -120.627 Base-Backbone interact. energy: -1.554 local terms energy: -109.162519 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -311.707935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.707935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.707935 (E_RNA) where: Base-Base interactions energy: -203.570 where: short stacking energy: -112.781 Base-Backbone interact. energy: -1.266 local terms energy: -106.872150 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -31.116 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -301.873075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.873075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.873075 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -111.417 Base-Backbone interact. energy: -1.113 local terms energy: -101.600600 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -293.409495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.409495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.409495 (E_RNA) where: Base-Base interactions energy: -189.790 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.000 local terms energy: -103.619349 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -297.285996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.285996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.285996 (E_RNA) where: Base-Base interactions energy: -194.600 where: short stacking energy: -111.314 Base-Backbone interact. energy: 1.201 local terms energy: -103.887094 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -227.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.395874 (E_RNA) where: Base-Base interactions energy: -151.605 where: short stacking energy: -89.017 Base-Backbone interact. energy: -1.905 local terms energy: -73.885151 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -145.659996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.659996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.659996 (E_RNA) where: Base-Base interactions energy: -80.729 where: short stacking energy: -51.758 Base-Backbone interact. energy: -0.621 local terms energy: -64.309460 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -1.011 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -116.666779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.666779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.666779 (E_RNA) where: Base-Base interactions energy: -48.135 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.152 local terms energy: -68.379935 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -120.018335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.018335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.018335 (E_RNA) where: Base-Base interactions energy: -52.279 where: short stacking energy: -52.246 Base-Backbone interact. energy: -0.327 local terms energy: -67.412386 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -337.891789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.891789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.891789 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -120.422 Base-Backbone interact. energy: -0.023 local terms energy: -110.297512 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -322.935940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.935940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.935940 (E_RNA) where: Base-Base interactions energy: -205.989 where: short stacking energy: -106.680 Base-Backbone interact. energy: -0.807 local terms energy: -116.139618 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -32.804 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: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -300.853249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.853249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.853249 (E_RNA) where: Base-Base interactions energy: -197.463 where: short stacking energy: -106.089 Base-Backbone interact. energy: -1.027 local terms energy: -102.363085 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -293.700983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.700983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.700983 (E_RNA) where: Base-Base interactions energy: -191.719 where: short stacking energy: -107.334 Base-Backbone interact. energy: 0.837 local terms energy: -102.819151 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -298.691083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.691083 (E_RNA) where: Base-Base interactions energy: -192.027 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.008 local terms energy: -106.655800 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -284.655503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.655503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.655503 (E_RNA) where: Base-Base interactions energy: -178.395 where: short stacking energy: -99.830 Base-Backbone interact. energy: 0.067 local terms energy: -106.327277 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -26.157 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -196.866322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.866322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.866322 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.748 local terms energy: -82.858093 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -154.771309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.771309 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.072 local terms energy: -93.972954 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -16.874 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -119.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.522749 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -51.572 Base-Backbone interact. energy: -0.003 local terms energy: -67.948445 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -9.354 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -104.080364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.080364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.080364 (E_RNA) where: Base-Base interactions energy: -40.233 where: short stacking energy: -38.007 Base-Backbone interact. energy: 0.495 local terms energy: -64.342351 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -6.590 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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -336.210120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.210120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.210120 (E_RNA) where: Base-Base interactions energy: -219.225 where: short stacking energy: -117.515 Base-Backbone interact. energy: -1.720 local terms energy: -115.265868 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -313.590559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.590559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.590559 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.423 local terms energy: -111.473565 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -311.586929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.586929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.586929 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.980 local terms energy: -110.731010 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -297.967809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.967809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.967809 (E_RNA) where: Base-Base interactions energy: -205.382 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.465 local terms energy: -92.120041 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -287.581156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.581156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.581156 (E_RNA) where: Base-Base interactions energy: -188.771 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.211 local terms energy: -98.599018 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -266.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.654856 (E_RNA) where: Base-Base interactions energy: -176.364 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.165 local terms energy: -90.126018 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -216.384573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.384573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.384573 (E_RNA) where: Base-Base interactions energy: -132.225 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.243 local terms energy: -83.916719 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -134.193547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.193547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.193547 (E_RNA) where: Base-Base interactions energy: -65.135 where: short stacking energy: -63.117 Base-Backbone interact. energy: 0.412 local terms energy: -69.469869 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -8.948 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -117.538287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.538287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.538287 (E_RNA) where: Base-Base interactions energy: -50.989 where: short stacking energy: -39.842 Base-Backbone interact. energy: -1.062 local terms energy: -65.487833 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -136.912472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.912472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.912472 (E_RNA) where: Base-Base interactions energy: -73.048 where: short stacking energy: -53.325 Base-Backbone interact. energy: 0.300 local terms energy: -64.164353 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -2.084 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -314.653021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.653021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.653021 (E_RNA) where: Base-Base interactions energy: -207.431 where: short stacking energy: -112.614 Base-Backbone interact. energy: -1.972 local terms energy: -105.249855 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -322.017502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.017502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.017502 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.339 local terms energy: -115.835794 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -306.192902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.192902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.192902 (E_RNA) where: Base-Base interactions energy: -200.815 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.514 local terms energy: -104.864106 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -297.712490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.712490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.712490 (E_RNA) where: Base-Base interactions energy: -187.243 where: short stacking energy: -107.872 Base-Backbone interact. energy: -0.051 local terms energy: -110.419161 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -292.581804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.581804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.581804 (E_RNA) where: Base-Base interactions energy: -189.620 where: short stacking energy: -97.998 Base-Backbone interact. energy: 0.971 local terms energy: -103.932386 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -274.439598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.439598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.439598 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -92.539 Base-Backbone interact. energy: 0.991 local terms energy: -99.994213 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -226.120064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.120064 (E_RNA) where: Base-Base interactions energy: -144.913 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.950 local terms energy: -80.256709 where: bonds (distance) C4'-P energy: -8.436 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -127.830715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.830715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.830715 (E_RNA) where: Base-Base interactions energy: -61.224 where: short stacking energy: -41.862 Base-Backbone interact. energy: 0.238 local terms energy: -66.844625 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -114.964369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.964369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.964369 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.007 local terms energy: -67.573861 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -1.242 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -111.400078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.400078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.400078 (E_RNA) where: Base-Base interactions energy: -34.679 where: short stacking energy: -31.153 Base-Backbone interact. energy: -0.118 local terms energy: -76.602887 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -323.434458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.434458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.434458 (E_RNA) where: Base-Base interactions energy: -213.586 where: short stacking energy: -123.304 Base-Backbone interact. energy: -0.759 local terms energy: -109.089513 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -312.044667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.044667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.044667 (E_RNA) where: Base-Base interactions energy: -205.028 where: short stacking energy: -113.942 Base-Backbone interact. energy: 0.248 local terms energy: -107.264906 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -312.692857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.692857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.692857 (E_RNA) where: Base-Base interactions energy: -204.501 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.587 local terms energy: -107.604635 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -301.267618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.267618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.267618 (E_RNA) where: Base-Base interactions energy: -209.466 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.450 local terms energy: -91.351966 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -286.549666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.549666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.549666 (E_RNA) where: Base-Base interactions energy: -190.233 where: short stacking energy: -98.115 Base-Backbone interact. energy: 0.109 local terms energy: -96.425884 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -280.305388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.305388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.305388 (E_RNA) where: Base-Base interactions energy: -181.231 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.005 local terms energy: -99.069029 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -24.803 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: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -229.242406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.242406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.242406 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -83.904 Base-Backbone interact. energy: -1.448 local terms energy: -77.834733 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -132.442286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.442286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.442286 (E_RNA) where: Base-Base interactions energy: -64.580 where: short stacking energy: -51.845 Base-Backbone interact. energy: 0.243 local terms energy: -68.105863 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -134.637277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.637277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.637277 (E_RNA) where: Base-Base interactions energy: -56.984 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.306 local terms energy: -77.347150 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -12.434 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -114.110209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.110209 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -48.007 Base-Backbone interact. energy: 0.243 local terms energy: -65.930747 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.731 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -327.152816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.152816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.152816 (E_RNA) where: Base-Base interactions energy: -213.172 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.027 local terms energy: -113.953805 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -314.513281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.513281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.513281 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -113.120 Base-Backbone interact. energy: -0.003 local terms energy: -113.306018 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -32.088 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: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -305.603320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.603320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.603320 (E_RNA) where: Base-Base interactions energy: -202.669 where: short stacking energy: -113.391 Base-Backbone interact. energy: -0.148 local terms energy: -102.786534 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -289.567806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.567806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.567806 (E_RNA) where: Base-Base interactions energy: -186.258 where: short stacking energy: -100.874 Base-Backbone interact. energy: -2.851 local terms energy: -100.458656 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -277.044015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.044015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.044015 (E_RNA) where: Base-Base interactions energy: -190.111 where: short stacking energy: -108.053 Base-Backbone interact. energy: -0.017 local terms energy: -86.916092 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -25.491 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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -271.516436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.516436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.516436 (E_RNA) where: Base-Base interactions energy: -168.616 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.412 local terms energy: -102.488523 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -228.983385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.983385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.983385 (E_RNA) where: Base-Base interactions energy: -144.943 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.753 local terms energy: -83.286858 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -144.722314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.722314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.722314 (E_RNA) where: Base-Base interactions energy: -71.340 where: short stacking energy: -56.498 Base-Backbone interact. energy: -0.931 local terms energy: -72.451158 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -16.480 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -120.678169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.678169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.678169 (E_RNA) where: Base-Base interactions energy: -61.240 where: short stacking energy: -58.268 Base-Backbone interact. energy: 0.038 local terms energy: -59.476149 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -123.474236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.474236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.474236 (E_RNA) where: Base-Base interactions energy: -66.789 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.057 local terms energy: -56.628164 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -328.409040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.409040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.409040 (E_RNA) where: Base-Base interactions energy: -215.124 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.039 local terms energy: -113.245826 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -33.994 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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -309.454191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.454191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.454191 (E_RNA) where: Base-Base interactions energy: -205.401 where: short stacking energy: -115.126 Base-Backbone interact. energy: -1.335 local terms energy: -102.718423 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -28.362 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -295.023012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.023012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.023012 (E_RNA) where: Base-Base interactions energy: -184.298 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.102 local terms energy: -110.623369 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -24.768 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -304.350917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.350917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.350917 (E_RNA) where: Base-Base interactions energy: -193.214 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.006 local terms energy: -111.131041 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -278.871470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.871470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.871470 (E_RNA) where: Base-Base interactions energy: -176.780 where: short stacking energy: -92.042 Base-Backbone interact. energy: -0.677 local terms energy: -101.415272 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -26.800 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: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -268.032084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.032084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.032084 (E_RNA) where: Base-Base interactions energy: -181.697 where: short stacking energy: -90.469 Base-Backbone interact. energy: 1.067 local terms energy: -87.401555 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -20.582 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: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -272.452971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.452971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.452971 (E_RNA) where: Base-Base interactions energy: -176.846 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.278 local terms energy: -95.329480 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -242.091615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.091615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.091615 (E_RNA) where: Base-Base interactions energy: -157.627 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.149 local terms energy: -84.314991 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.393 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -112.623829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.623829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.623829 (E_RNA) where: Base-Base interactions energy: -36.565 where: short stacking energy: -36.565 Base-Backbone interact. energy: -0.115 local terms energy: -75.943932 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -101.867592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.867592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.867592 (E_RNA) where: Base-Base interactions energy: -45.059 where: short stacking energy: -43.428 Base-Backbone interact. energy: -0.266 local terms energy: -56.542779 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: 3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -320.026088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.026088 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -118.024 Base-Backbone interact. energy: -0.168 local terms energy: -107.862611 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -318.956026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956026 (E_RNA) where: Base-Base interactions energy: -205.216 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.242 local terms energy: -113.497686 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -32.945 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -301.310543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.310543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.310543 (E_RNA) where: Base-Base interactions energy: -197.844 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.023 local terms energy: -103.443781 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -309.483723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.483723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.483723 (E_RNA) where: Base-Base interactions energy: -204.334 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.683 local terms energy: -104.466800 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -31.224 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -291.735200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.735200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.735200 (E_RNA) where: Base-Base interactions energy: -194.196 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.119 local terms energy: -97.420490 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -295.572491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.572491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.572491 (E_RNA) where: Base-Base interactions energy: -189.967 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.097 local terms energy: -105.508775 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -261.882241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.882241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.882241 (E_RNA) where: Base-Base interactions energy: -175.084 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.855 local terms energy: -85.943651 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -256.242835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.242835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.242835 (E_RNA) where: Base-Base interactions energy: -163.897 where: short stacking energy: -91.707 Base-Backbone interact. energy: 2.112 local terms energy: -94.458055 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -110.727029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.727029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.727029 (E_RNA) where: Base-Base interactions energy: -37.400 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.606 local terms energy: -72.721559 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -117.902437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.902437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.902437 (E_RNA) where: Base-Base interactions energy: -56.226 where: short stacking energy: -45.221 Base-Backbone interact. energy: -0.353 local terms energy: -61.322877 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -8.988 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: 473 Temperature: 0.900000 Total energy: -323.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.159468 (E_RNA) where: Base-Base interactions energy: -212.545 where: short stacking energy: -119.459 Base-Backbone interact. energy: -1.384 local terms energy: -109.230636 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -306.699378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.699378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.699378 (E_RNA) where: Base-Base interactions energy: -198.902 where: short stacking energy: -119.401 Base-Backbone interact. energy: -0.061 local terms energy: -107.736059 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -310.890599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.890599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.890599 (E_RNA) where: Base-Base interactions energy: -201.531 where: short stacking energy: -111.304 Base-Backbone interact. energy: -1.042 local terms energy: -108.317551 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -311.339977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.339977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.339977 (E_RNA) where: Base-Base interactions energy: -202.996 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.391 local terms energy: -107.952957 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -295.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.155412 (E_RNA) where: Base-Base interactions energy: -188.486 where: short stacking energy: -99.334 Base-Backbone interact. energy: -1.206 local terms energy: -105.463533 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -289.250060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.250060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.250060 (E_RNA) where: Base-Base interactions energy: -187.154 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.619 local terms energy: -101.477409 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -259.867712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.867712 (E_RNA) where: Base-Base interactions energy: -171.399 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.720 local terms energy: -87.749594 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -216.128345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128345 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.039 local terms energy: -74.784289 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -116.531510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.531510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.531510 (E_RNA) where: Base-Base interactions energy: -50.066 where: short stacking energy: -44.993 Base-Backbone interact. energy: -0.633 local terms energy: -65.832184 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -15.154 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -114.955879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.955879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.955879 (E_RNA) where: Base-Base interactions energy: -50.383 where: short stacking energy: -45.665 Base-Backbone interact. energy: -0.171 local terms energy: -64.401027 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -324.311026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.311026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.311026 (E_RNA) where: Base-Base interactions energy: -212.918 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.029 local terms energy: -111.364683 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -32.439 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -311.749006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.749006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.749006 (E_RNA) where: Base-Base interactions energy: -206.895 where: short stacking energy: -114.302 Base-Backbone interact. energy: -1.090 local terms energy: -103.763934 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -304.776663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.776663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.776663 (E_RNA) where: Base-Base interactions energy: -196.795 where: short stacking energy: -110.304 Base-Backbone interact. energy: -0.156 local terms energy: -107.825951 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -303.054862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.054862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.054862 (E_RNA) where: Base-Base interactions energy: -196.603 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.589 local terms energy: -105.862994 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -296.672864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.672864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.672864 (E_RNA) where: Base-Base interactions energy: -202.567 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.545 local terms energy: -93.561153 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -257.429349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.429349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.429349 (E_RNA) where: Base-Base interactions energy: -171.411 where: short stacking energy: -97.499 Base-Backbone interact. energy: 2.853 local terms energy: -88.871714 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -244.176383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.176383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.176383 (E_RNA) where: Base-Base interactions energy: -154.676 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.184 local terms energy: -89.317096 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -203.002811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.002811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.002811 (E_RNA) where: Base-Base interactions energy: -115.000 where: short stacking energy: -72.573 Base-Backbone interact. energy: -1.521 local terms energy: -86.481727 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -14.374 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: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -115.613197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.613197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.613197 (E_RNA) where: Base-Base interactions energy: -57.931 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.589 local terms energy: -57.093658 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -9.428 flat angles P-C4'-P energy: -10.005 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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -104.786402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.786402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.786402 (E_RNA) where: Base-Base interactions energy: -37.893 where: short stacking energy: -36.493 Base-Backbone interact. energy: -0.067 local terms energy: -66.827135 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -326.048097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.048097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.048097 (E_RNA) where: Base-Base interactions energy: -208.787 where: short stacking energy: -122.065 Base-Backbone interact. energy: -0.000 local terms energy: -117.261002 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -305.661391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.661391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.661391 (E_RNA) where: Base-Base interactions energy: -200.493 where: short stacking energy: -112.000 Base-Backbone interact. energy: -1.789 local terms energy: -103.379356 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -304.600310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.600310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.600310 (E_RNA) where: Base-Base interactions energy: -201.370 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.575 local terms energy: -102.655446 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -294.365239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.365239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.365239 (E_RNA) where: Base-Base interactions energy: -192.234 where: short stacking energy: -111.530 Base-Backbone interact. energy: -2.011 local terms energy: -100.120838 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -285.654342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.654342 (E_RNA) where: Base-Base interactions energy: -189.633 where: short stacking energy: -99.803 Base-Backbone interact. energy: -2.267 local terms energy: -93.754719 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -235.651585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.651585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.651585 (E_RNA) where: Base-Base interactions energy: -152.153 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.492 local terms energy: -83.006272 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -18.333 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: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -251.939459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.939459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.939459 (E_RNA) where: Base-Base interactions energy: -162.546 where: short stacking energy: -90.095 Base-Backbone interact. energy: -0.055 local terms energy: -89.339151 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -204.520701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.520701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.520701 (E_RNA) where: Base-Base interactions energy: -123.510 where: short stacking energy: -76.304 Base-Backbone interact. energy: -0.384 local terms energy: -80.626648 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -6.951 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -103.971545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.971545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.971545 (E_RNA) where: Base-Base interactions energy: -44.690 where: short stacking energy: -44.690 Base-Backbone interact. energy: -0.030 local terms energy: -59.251314 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -118.584171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.584171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.584171 (E_RNA) where: Base-Base interactions energy: -51.247 where: short stacking energy: -37.440 Base-Backbone interact. energy: -0.155 local terms energy: -67.181988 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -325.553035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.553035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.553035 (E_RNA) where: Base-Base interactions energy: -207.666 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.042 local terms energy: -117.844131 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -318.249246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.249246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.249246 (E_RNA) where: Base-Base interactions energy: -202.125 where: short stacking energy: -114.769 Base-Backbone interact. energy: -1.711 local terms energy: -114.413080 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -304.832238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.832238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.832238 (E_RNA) where: Base-Base interactions energy: -193.196 where: short stacking energy: -111.228 Base-Backbone interact. energy: -0.435 local terms energy: -111.201316 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -296.237010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.237010 (E_RNA) where: Base-Base interactions energy: -195.699 where: short stacking energy: -108.936 Base-Backbone interact. energy: -0.629 local terms energy: -99.908312 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -286.133102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.133102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.133102 (E_RNA) where: Base-Base interactions energy: -181.223 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.965 local terms energy: -103.945597 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -227.895780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.895780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.895780 (E_RNA) where: Base-Base interactions energy: -141.591 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.299 local terms energy: -86.005819 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -281.253713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.253713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.253713 (E_RNA) where: Base-Base interactions energy: -180.594 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.268 local terms energy: -100.391691 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -27.280 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: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -198.743104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.743104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.743104 (E_RNA) where: Base-Base interactions energy: -126.884 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.212 local terms energy: -71.647564 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -1.598 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -128.949272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.949272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.949272 (E_RNA) where: Base-Base interactions energy: -63.441 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.567 local terms energy: -64.941508 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -112.502684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.502684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.502684 (E_RNA) where: Base-Base interactions energy: -51.223 where: short stacking energy: -44.187 Base-Backbone interact. energy: 0.645 local terms energy: -61.924727 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -15.544 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -325.664854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.664854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.664854 (E_RNA) where: Base-Base interactions energy: -207.253 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.001 local terms energy: -118.411282 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -310.785929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.785929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.785929 (E_RNA) where: Base-Base interactions energy: -204.806 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.607 local terms energy: -105.373291 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -303.879154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.879154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879154 (E_RNA) where: Base-Base interactions energy: -197.876 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.584 local terms energy: -105.418674 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -304.107863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.107863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.107863 (E_RNA) where: Base-Base interactions energy: -201.465 where: short stacking energy: -114.997 Base-Backbone interact. energy: -0.000 local terms energy: -102.642563 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -293.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.135803 (E_RNA) where: Base-Base interactions energy: -192.589 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.911 local terms energy: -99.635488 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -280.953422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.953422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.953422 (E_RNA) where: Base-Base interactions energy: -190.045 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.397 local terms energy: -90.511616 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -217.077291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.077291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.077291 (E_RNA) where: Base-Base interactions energy: -140.342 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.469 local terms energy: -76.267024 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -196.644684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.644684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.644684 (E_RNA) where: Base-Base interactions energy: -115.128 where: short stacking energy: -64.822 Base-Backbone interact. energy: 0.027 local terms energy: -81.544266 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -132.464852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.464852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.464852 (E_RNA) where: Base-Base interactions energy: -58.708 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.524 local terms energy: -73.233610 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -1.254 tors. eta vs tors. theta energy: -14.253 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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -114.514969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.514969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.514969 (E_RNA) where: Base-Base interactions energy: -40.800 where: short stacking energy: -40.800 Base-Backbone interact. energy: 0.337 local terms energy: -74.052203 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -326.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.236520 (E_RNA) where: Base-Base interactions energy: -218.917 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.220 local terms energy: -107.100262 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -317.895526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.895526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.895526 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.793 local terms energy: -110.820614 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -300.675713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.675713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.675713 (E_RNA) where: Base-Base interactions energy: -201.486 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.089 local terms energy: -99.101043 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -289.682507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.682507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.682507 (E_RNA) where: Base-Base interactions energy: -190.086 where: short stacking energy: -108.603 Base-Backbone interact. energy: -1.423 local terms energy: -98.173420 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -280.790633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.790633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.790633 (E_RNA) where: Base-Base interactions energy: -179.075 where: short stacking energy: -92.697 Base-Backbone interact. energy: -1.191 local terms energy: -100.524898 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -21.755 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -287.998065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.998065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.998065 (E_RNA) where: Base-Base interactions energy: -196.609 where: short stacking energy: -110.980 Base-Backbone interact. energy: 0.430 local terms energy: -91.819761 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -26.238 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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -202.970124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.970124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.970124 (E_RNA) where: Base-Base interactions energy: -119.907 where: short stacking energy: -69.695 Base-Backbone interact. energy: -1.261 local terms energy: -81.802342 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -204.453947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.453947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.453947 (E_RNA) where: Base-Base interactions energy: -117.648 where: short stacking energy: -72.841 Base-Backbone interact. energy: -0.186 local terms energy: -86.619769 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -17.814 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: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -126.081057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.081057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.081057 (E_RNA) where: Base-Base interactions energy: -58.838 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.102 local terms energy: -67.140704 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -109.626395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.626395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.626395 (E_RNA) where: Base-Base interactions energy: -46.681 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.126 local terms energy: -62.819516 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -10.027 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -330.915805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.915805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.915805 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -124.516 Base-Backbone interact. energy: -0.165 local terms energy: -119.405151 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -33.469 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: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -311.588290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.588290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.588290 (E_RNA) where: Base-Base interactions energy: -206.473 where: short stacking energy: -108.651 Base-Backbone interact. energy: -1.083 local terms energy: -104.031735 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -24.804 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -302.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.479933 (E_RNA) where: Base-Base interactions energy: -192.844 where: short stacking energy: -112.248 Base-Backbone interact. energy: -1.123 local terms energy: -108.513015 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -297.776111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.776111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.776111 (E_RNA) where: Base-Base interactions energy: -190.314 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.245 local terms energy: -107.217739 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -29.689 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -285.991772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.991772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.991772 (E_RNA) where: Base-Base interactions energy: -193.675 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.902 local terms energy: -91.414778 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -286.370802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.370802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.370802 (E_RNA) where: Base-Base interactions energy: -182.226 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.613 local terms energy: -103.531886 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -28.965 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -170.672389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.672389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.672389 (E_RNA) where: Base-Base interactions energy: -100.614 where: short stacking energy: -56.449 Base-Backbone interact. energy: -0.371 local terms energy: -69.686973 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -202.155285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.155285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.155285 (E_RNA) where: Base-Base interactions energy: -127.639 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.819 local terms energy: -73.697155 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -11.257 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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -115.459102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.459102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.459102 (E_RNA) where: Base-Base interactions energy: -38.396 where: short stacking energy: -38.917 Base-Backbone interact. energy: -0.163 local terms energy: -76.900586 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -11.736 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: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -112.736002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.736002 (E_RNA) where: Base-Base interactions energy: -46.986 where: short stacking energy: -40.709 Base-Backbone interact. energy: -0.166 local terms energy: -65.584058 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -13.775 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: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -322.684774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.684774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.684774 (E_RNA) where: Base-Base interactions energy: -207.902 where: short stacking energy: -122.761 Base-Backbone interact. energy: 1.301 local terms energy: -116.083307 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -308.823663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.823663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.823663 (E_RNA) where: Base-Base interactions energy: -207.087 where: short stacking energy: -118.196 Base-Backbone interact. energy: -1.076 local terms energy: -100.660513 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -298.563556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.563556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.563556 (E_RNA) where: Base-Base interactions energy: -199.535 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.006 local terms energy: -99.021904 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -298.913869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.913869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.913869 (E_RNA) where: Base-Base interactions energy: -187.319 where: short stacking energy: -108.150 Base-Backbone interact. energy: 0.250 local terms energy: -111.844984 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -279.637100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.637100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.637100 (E_RNA) where: Base-Base interactions energy: -177.862 where: short stacking energy: -95.599 Base-Backbone interact. energy: -1.621 local terms energy: -100.153519 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -276.623062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.623062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.623062 (E_RNA) where: Base-Base interactions energy: -187.195 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.287 local terms energy: -89.141543 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -194.835316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.835316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.835316 (E_RNA) where: Base-Base interactions energy: -121.611 where: short stacking energy: -62.002 Base-Backbone interact. energy: -0.186 local terms energy: -73.038496 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -143.509502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.509502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.509502 (E_RNA) where: Base-Base interactions energy: -58.415 where: short stacking energy: -56.321 Base-Backbone interact. energy: -0.090 local terms energy: -85.003804 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -129.948082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.948082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.948082 (E_RNA) where: Base-Base interactions energy: -66.187 where: short stacking energy: -59.347 Base-Backbone interact. energy: 1.314 local terms energy: -65.074552 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -112.813869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.813869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.813869 (E_RNA) where: Base-Base interactions energy: -43.014 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.162 local terms energy: -69.638249 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -327.247614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.247614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.247614 (E_RNA) where: Base-Base interactions energy: -212.495 where: short stacking energy: -125.254 Base-Backbone interact. energy: -0.008 local terms energy: -114.744964 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -299.634614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.634614 (E_RNA) where: Base-Base interactions energy: -194.439 where: short stacking energy: -105.481 Base-Backbone interact. energy: -0.837 local terms energy: -104.358753 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -306.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407580 (E_RNA) where: Base-Base interactions energy: -202.601 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.444 local terms energy: -103.362564 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -291.938233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.938233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.938233 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.634 local terms energy: -96.670028 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -32.683 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -289.283724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.283724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.283724 (E_RNA) where: Base-Base interactions energy: -192.482 where: short stacking energy: -106.512 Base-Backbone interact. energy: -0.594 local terms energy: -96.208134 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -27.979 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: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -270.899277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.899277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.899277 (E_RNA) where: Base-Base interactions energy: -172.265 where: short stacking energy: -89.204 Base-Backbone interact. energy: 0.050 local terms energy: -98.684382 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -225.407900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.407900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.407900 (E_RNA) where: Base-Base interactions energy: -140.139 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.210 local terms energy: -85.058282 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -18.261 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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -143.511707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.511707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.511707 (E_RNA) where: Base-Base interactions energy: -58.502 where: short stacking energy: -47.734 Base-Backbone interact. energy: -0.130 local terms energy: -84.879460 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -147.819492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.819492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.819492 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -66.034 Base-Backbone interact. energy: -0.135 local terms energy: -75.943241 where: bonds (distance) C4'-P energy: -7.409 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -16.090 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: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -111.483792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.483792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.483792 (E_RNA) where: Base-Base interactions energy: -46.619 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.002 local terms energy: -64.862853 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -326.867097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.867097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867097 (E_RNA) where: Base-Base interactions energy: -213.755 where: short stacking energy: -125.453 Base-Backbone interact. energy: 0.120 local terms energy: -113.232058 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -314.098388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.098388 (E_RNA) where: Base-Base interactions energy: -202.049 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.455 local terms energy: -111.594420 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -28.425 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -302.886071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.886071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.886071 (E_RNA) where: Base-Base interactions energy: -197.727 where: short stacking energy: -97.859 Base-Backbone interact. energy: -0.870 local terms energy: -104.288937 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -299.324827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.324827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.324827 (E_RNA) where: Base-Base interactions energy: -199.282 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.961 local terms energy: -99.082401 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -294.808927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.808927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.808927 (E_RNA) where: Base-Base interactions energy: -199.203 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.187 local terms energy: -95.418584 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -28.743 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: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -272.719454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.719454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.719454 (E_RNA) where: Base-Base interactions energy: -170.571 where: short stacking energy: -83.913 Base-Backbone interact. energy: -0.648 local terms energy: -101.501154 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -256.634487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.634487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.634487 (E_RNA) where: Base-Base interactions energy: -168.021 where: short stacking energy: -86.902 Base-Backbone interact. energy: -2.548 local terms energy: -86.065549 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -135.293489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.293489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.293489 (E_RNA) where: Base-Base interactions energy: -58.985 where: short stacking energy: -57.682 Base-Backbone interact. energy: 0.147 local terms energy: -76.455788 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -9.385 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: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -115.455999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.455999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.455999 (E_RNA) where: Base-Base interactions energy: -46.785 where: short stacking energy: -46.057 Base-Backbone interact. energy: -0.071 local terms energy: -68.600356 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -111.801192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.801192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.801192 (E_RNA) where: Base-Base interactions energy: -43.917 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.045 local terms energy: -67.838965 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -327.763165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.763165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.763165 (E_RNA) where: Base-Base interactions energy: -218.540 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.218 local terms energy: -109.005154 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -321.039653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.039653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.039653 (E_RNA) where: Base-Base interactions energy: -209.495 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.172 local terms energy: -111.373189 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -308.474830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.474830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.474830 (E_RNA) where: Base-Base interactions energy: -197.230 where: short stacking energy: -112.792 Base-Backbone interact. energy: -1.961 local terms energy: -109.283457 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -292.875409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.875409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.875409 (E_RNA) where: Base-Base interactions energy: -186.884 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.230 local terms energy: -105.761871 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -284.742011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.742011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.742011 (E_RNA) where: Base-Base interactions energy: -179.165 where: short stacking energy: -94.204 Base-Backbone interact. energy: -0.947 local terms energy: -104.629848 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -261.270364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.270364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.270364 (E_RNA) where: Base-Base interactions energy: -171.263 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.908 local terms energy: -89.099394 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -264.453513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.453513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.453513 (E_RNA) where: Base-Base interactions energy: -171.280 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.158 local terms energy: -93.015506 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -159.456118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.456118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.456118 (E_RNA) where: Base-Base interactions energy: -88.405 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.766 local terms energy: -70.285262 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -138.010798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.010798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.010798 (E_RNA) where: Base-Base interactions energy: -60.542 where: short stacking energy: -60.377 Base-Backbone interact. energy: -0.100 local terms energy: -77.368669 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -11.253 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -135.260358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.260358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.260358 (E_RNA) where: Base-Base interactions energy: -62.967 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.063 local terms energy: -72.230060 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -320.202373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.202373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.202373 (E_RNA) where: Base-Base interactions energy: -217.592 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.422 local terms energy: -102.187958 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -321.740711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.740711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.740711 (E_RNA) where: Base-Base interactions energy: -211.855 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.854 local terms energy: -109.032184 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -303.203617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.203617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.203617 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -111.204 Base-Backbone interact. energy: 0.506 local terms energy: -98.918625 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -303.121951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.121951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.121951 (E_RNA) where: Base-Base interactions energy: -205.773 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.019 local terms energy: -97.329933 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -296.778226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.778226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.778226 (E_RNA) where: Base-Base interactions energy: -190.440 where: short stacking energy: -99.411 Base-Backbone interact. energy: 0.603 local terms energy: -106.941200 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -271.199604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.199604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.199604 (E_RNA) where: Base-Base interactions energy: -169.165 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.003 local terms energy: -102.031891 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -265.936499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.936499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.936499 (E_RNA) where: Base-Base interactions energy: -166.439 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.696 local terms energy: -98.801809 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -156.515826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.515826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.515826 (E_RNA) where: Base-Base interactions energy: -85.133 where: short stacking energy: -57.214 Base-Backbone interact. energy: -0.316 local terms energy: -71.066628 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -12.710 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: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -123.176588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.176588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.176588 (E_RNA) where: Base-Base interactions energy: -51.796 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.084 local terms energy: -71.296972 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -3.692 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: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -109.927006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.927006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.927006 (E_RNA) where: Base-Base interactions energy: -48.421 where: short stacking energy: -33.456 Base-Backbone interact. energy: -0.278 local terms energy: -61.228310 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -13.212 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -314.546302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.546302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.546302 (E_RNA) where: Base-Base interactions energy: -207.994 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.055 local terms energy: -106.497147 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -26.578 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: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -311.748888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.748888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.748888 (E_RNA) where: Base-Base interactions energy: -198.340 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.649 local terms energy: -112.760277 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -301.865680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.865680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.865680 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.705 local terms energy: -99.724083 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -303.857911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.857911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.857911 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.335 local terms energy: -110.147224 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -289.480648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.480648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.480648 (E_RNA) where: Base-Base interactions energy: -194.579 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.670 local terms energy: -94.232224 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -26.473 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -283.394613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.394613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.394613 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.018 local terms energy: -99.211031 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -277.495143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.495143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.495143 (E_RNA) where: Base-Base interactions energy: -184.227 where: short stacking energy: -108.062 Base-Backbone interact. energy: -2.916 local terms energy: -90.351992 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -128.483895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.483895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.483895 (E_RNA) where: Base-Base interactions energy: -60.432 where: short stacking energy: -60.432 Base-Backbone interact. energy: 1.845 local terms energy: -69.896825 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -130.124154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.124154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.124154 (E_RNA) where: Base-Base interactions energy: -54.311 where: short stacking energy: -53.743 Base-Backbone interact. energy: -0.203 local terms energy: -75.609658 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -12.753 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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -126.873818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.873818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.873818 (E_RNA) where: Base-Base interactions energy: -53.672 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.705 local terms energy: -72.496884 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -311.681414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.681414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.681414 (E_RNA) where: Base-Base interactions energy: -201.601 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.350 local terms energy: -109.730476 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -323.493087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.493087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.493087 (E_RNA) where: Base-Base interactions energy: -214.946 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.668 local terms energy: -107.878350 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -320.817448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.817448 (E_RNA) where: Base-Base interactions energy: -205.976 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.565 local terms energy: -114.275848 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -27.776 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: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -301.386375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.386375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.386375 (E_RNA) where: Base-Base interactions energy: -200.830 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.633 local terms energy: -99.923123 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -284.655990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.655990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.655990 (E_RNA) where: Base-Base interactions energy: -189.126 where: short stacking energy: -109.130 Base-Backbone interact. energy: -0.224 local terms energy: -95.305796 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -26.683 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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -283.460420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.460420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.460420 (E_RNA) where: Base-Base interactions energy: -187.778 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.946 local terms energy: -94.736577 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -25.739 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: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -271.484772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.484772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.484772 (E_RNA) where: Base-Base interactions energy: -172.004 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.004 local terms energy: -99.476554 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -135.905495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.905495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.905495 (E_RNA) where: Base-Base interactions energy: -65.434 where: short stacking energy: -61.967 Base-Backbone interact. energy: 0.851 local terms energy: -71.322621 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -134.144000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.144000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.144000 (E_RNA) where: Base-Base interactions energy: -63.855 where: short stacking energy: -47.764 Base-Backbone interact. energy: -1.289 local terms energy: -68.999950 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -102.752461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.752461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.752461 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -42.904 Base-Backbone interact. energy: 0.398 local terms energy: -59.935925 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -310.947896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.947896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.947896 (E_RNA) where: Base-Base interactions energy: -205.214 where: short stacking energy: -108.164 Base-Backbone interact. energy: -0.316 local terms energy: -105.418469 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -313.447346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.447346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.447346 (E_RNA) where: Base-Base interactions energy: -213.455 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.607 local terms energy: -99.385164 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -311.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.003071 (E_RNA) where: Base-Base interactions energy: -203.882 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.109 local terms energy: -107.012252 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -30.311 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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -293.794558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.794558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.794558 (E_RNA) where: Base-Base interactions energy: -197.107 where: short stacking energy: -114.013 Base-Backbone interact. energy: -0.724 local terms energy: -95.963045 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -289.227236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.227236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.227236 (E_RNA) where: Base-Base interactions energy: -186.156 where: short stacking energy: -104.486 Base-Backbone interact. energy: -1.634 local terms energy: -101.436496 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -278.480604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.480604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.480604 (E_RNA) where: Base-Base interactions energy: -178.202 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.658 local terms energy: -99.620338 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -20.410 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -224.574392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.574392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.574392 (E_RNA) where: Base-Base interactions energy: -134.960 where: short stacking energy: -84.603 Base-Backbone interact. energy: 0.336 local terms energy: -89.950340 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -123.385477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.385477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.385477 (E_RNA) where: Base-Base interactions energy: -59.332 where: short stacking energy: -54.636 Base-Backbone interact. energy: 0.356 local terms energy: -64.409155 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -6.951 flat angles P-C4'-P energy: -11.768 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -112.265795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.265795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.265795 (E_RNA) where: Base-Base interactions energy: -45.825 where: short stacking energy: -40.497 Base-Backbone interact. energy: -1.030 local terms energy: -65.410540 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -112.008941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.008941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.008941 (E_RNA) where: Base-Base interactions energy: -44.665 where: short stacking energy: -39.452 Base-Backbone interact. energy: -0.831 local terms energy: -66.513640 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -320.280151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.280151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.280151 (E_RNA) where: Base-Base interactions energy: -205.576 where: short stacking energy: -119.682 Base-Backbone interact. energy: 1.664 local terms energy: -116.368668 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -299.534115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.534115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.534115 (E_RNA) where: Base-Base interactions energy: -195.380 where: short stacking energy: -108.542 Base-Backbone interact. energy: 0.907 local terms energy: -105.060700 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -26.209 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: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -310.058306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.058306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.058306 (E_RNA) where: Base-Base interactions energy: -203.245 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.022 local terms energy: -106.791701 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -301.387390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.387390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.387390 (E_RNA) where: Base-Base interactions energy: -193.366 where: short stacking energy: -117.736 Base-Backbone interact. energy: -0.319 local terms energy: -107.702837 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -30.231 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: 488 Temperature: 1.100000 Total energy: -299.820375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.820375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.820375 (E_RNA) where: Base-Base interactions energy: -193.254 where: short stacking energy: -103.527 Base-Backbone interact. energy: -2.423 local terms energy: -104.143122 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -279.290345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.290345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.290345 (E_RNA) where: Base-Base interactions energy: -181.012 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.877 local terms energy: -97.400909 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -208.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.589101 (E_RNA) where: Base-Base interactions energy: -125.050 where: short stacking energy: -71.748 Base-Backbone interact. energy: -0.280 local terms energy: -83.259400 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -15.679 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: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -137.618136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.618136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.618136 (E_RNA) where: Base-Base interactions energy: -66.518 where: short stacking energy: -54.486 Base-Backbone interact. energy: -0.312 local terms energy: -70.787762 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -8.378 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: 488 Temperature: 1.300000 Total energy: -120.246748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.246748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.246748 (E_RNA) where: Base-Base interactions energy: -40.336 where: short stacking energy: -39.043 Base-Backbone interact. energy: -0.328 local terms energy: -79.582815 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -120.975521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975521 (E_RNA) where: Base-Base interactions energy: -60.989 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.229 local terms energy: -59.757994 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -328.775716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.775716 (E_RNA) where: Base-Base interactions energy: -207.179 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.489 local terms energy: -121.108058 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -314.587959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.587959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.587959 (E_RNA) where: Base-Base interactions energy: -204.220 where: short stacking energy: -116.885 Base-Backbone interact. energy: -1.035 local terms energy: -109.332987 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -30.770 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -302.499765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.499765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.499765 (E_RNA) where: Base-Base interactions energy: -201.377 where: short stacking energy: -117.131 Base-Backbone interact. energy: 0.213 local terms energy: -101.335330 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -29.914 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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -308.510363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.510363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.510363 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.773 local terms energy: -106.177844 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -310.658901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.658901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.658901 (E_RNA) where: Base-Base interactions energy: -202.448 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.042 local terms energy: -108.169395 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -276.723835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.723835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.723835 (E_RNA) where: Base-Base interactions energy: -174.783 where: short stacking energy: -91.652 Base-Backbone interact. energy: -1.709 local terms energy: -100.230918 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -223.190431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.190431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.190431 (E_RNA) where: Base-Base interactions energy: -136.605 where: short stacking energy: -71.737 Base-Backbone interact. energy: 0.328 local terms energy: -86.913311 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -170.840786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.840786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.840786 (E_RNA) where: Base-Base interactions energy: -95.540 where: short stacking energy: -57.819 Base-Backbone interact. energy: -0.938 local terms energy: -74.362348 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -131.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.222099 (E_RNA) where: Base-Base interactions energy: -58.756 where: short stacking energy: -41.248 Base-Backbone interact. energy: -0.368 local terms energy: -72.097821 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -119.868795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.868795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.868795 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -41.287 Base-Backbone interact. energy: -0.213 local terms energy: -77.052782 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -9.439 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: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -319.320329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.320329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.320329 (E_RNA) where: Base-Base interactions energy: -197.444 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.098 local terms energy: -121.777595 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -323.751522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.751522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.751522 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -120.375 Base-Backbone interact. energy: -0.227 local terms energy: -108.873330 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -27.933 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -309.832699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.832699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.832699 (E_RNA) where: Base-Base interactions energy: -201.165 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.240 local terms energy: -108.427171 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -31.528 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -312.154049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.154049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.154049 (E_RNA) where: Base-Base interactions energy: -210.441 where: short stacking energy: -117.169 Base-Backbone interact. energy: 0.168 local terms energy: -101.880547 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -289.683502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.683502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.683502 (E_RNA) where: Base-Base interactions energy: -195.865 where: short stacking energy: -107.455 Base-Backbone interact. energy: 0.045 local terms energy: -93.863356 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -295.409534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.409534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.409534 (E_RNA) where: Base-Base interactions energy: -189.458 where: short stacking energy: -110.609 Base-Backbone interact. energy: -1.593 local terms energy: -104.358745 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -216.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.742793 (E_RNA) where: Base-Base interactions energy: -132.647 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.538 local terms energy: -83.558033 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -19.278 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: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -177.125544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.125544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.125544 (E_RNA) where: Base-Base interactions energy: -88.799 where: short stacking energy: -59.294 Base-Backbone interact. energy: -0.032 local terms energy: -88.295074 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -117.480716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.480716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.480716 (E_RNA) where: Base-Base interactions energy: -50.892 where: short stacking energy: -45.193 Base-Backbone interact. energy: 2.486 local terms energy: -69.074753 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -121.020094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.020094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.020094 (E_RNA) where: Base-Base interactions energy: -69.550 where: short stacking energy: -39.506 Base-Backbone interact. energy: 1.902 local terms energy: -53.372291 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -8.956 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -324.642997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.642997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642997 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -114.586 Base-Backbone interact. energy: -1.226 local terms energy: -115.908113 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -316.442806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.442806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.442806 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.861 local terms energy: -106.731843 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -309.503833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.503833 (E_RNA) where: Base-Base interactions energy: -203.104 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.269 local terms energy: -106.131011 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -311.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.455980 (E_RNA) where: Base-Base interactions energy: -203.048 where: short stacking energy: -115.864 Base-Backbone interact. energy: -0.384 local terms energy: -108.023725 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -295.275335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.275335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.275335 (E_RNA) where: Base-Base interactions energy: -187.234 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.993 local terms energy: -107.049044 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -278.016333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.016333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.016333 (E_RNA) where: Base-Base interactions energy: -183.188 where: short stacking energy: -101.753 Base-Backbone interact. energy: -0.366 local terms energy: -94.462842 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -210.993059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.993059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.993059 (E_RNA) where: Base-Base interactions energy: -134.368 where: short stacking energy: -74.777 Base-Backbone interact. energy: -0.732 local terms energy: -75.893195 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -167.876488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.876488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.876488 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -58.061 Base-Backbone interact. energy: -1.538 local terms energy: -68.819826 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -8.814 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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -115.973572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.973572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.973572 (E_RNA) where: Base-Base interactions energy: -41.959 where: short stacking energy: -35.916 Base-Backbone interact. energy: 1.778 local terms energy: -75.792016 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -112.338721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.338721 (E_RNA) where: Base-Base interactions energy: -39.858 where: short stacking energy: -39.858 Base-Backbone interact. energy: -0.638 local terms energy: -71.842667 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -16.769 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: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -322.964983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.964983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.964983 (E_RNA) where: Base-Base interactions energy: -205.575 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.765 local terms energy: -116.624594 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -31.625 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: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -314.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.761955 (E_RNA) where: Base-Base interactions energy: -197.247 where: short stacking energy: -108.230 Base-Backbone interact. energy: -1.721 local terms energy: -115.794029 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -298.199509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.199509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.199509 (E_RNA) where: Base-Base interactions energy: -193.483 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.648 local terms energy: -104.069080 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -27.713 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -296.747359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.747359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.747359 (E_RNA) where: Base-Base interactions energy: -195.150 where: short stacking energy: -112.655 Base-Backbone interact. energy: -0.284 local terms energy: -101.314204 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -274.981365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.981365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.981365 (E_RNA) where: Base-Base interactions energy: -179.260 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.430 local terms energy: -95.291515 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -289.769081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.769081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.769081 (E_RNA) where: Base-Base interactions energy: -186.175 where: short stacking energy: -101.560 Base-Backbone interact. energy: -0.003 local terms energy: -103.591504 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -27.590 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -211.829674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.829674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.829674 (E_RNA) where: Base-Base interactions energy: -125.987 where: short stacking energy: -75.123 Base-Backbone interact. energy: -0.060 local terms energy: -85.782721 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -186.749268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.749268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.749268 (E_RNA) where: Base-Base interactions energy: -103.430 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.121 local terms energy: -83.197649 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -150.327806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.327806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.327806 (E_RNA) where: Base-Base interactions energy: -84.472 where: short stacking energy: -53.508 Base-Backbone interact. energy: -0.589 local terms energy: -65.266962 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -8.132 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -120.450266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.450266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.450266 (E_RNA) where: Base-Base interactions energy: -60.223 where: short stacking energy: -58.934 Base-Backbone interact. energy: 0.222 local terms energy: -60.450034 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -8.520 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: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -323.828069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.828069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.828069 (E_RNA) where: Base-Base interactions energy: -219.712 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.401 local terms energy: -103.715334 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -300.419589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.419589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.419589 (E_RNA) where: Base-Base interactions energy: -197.818 where: short stacking energy: -112.946 Base-Backbone interact. energy: -1.242 local terms energy: -101.359802 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -298.638658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.638658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.638658 (E_RNA) where: Base-Base interactions energy: -198.878 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.003 local terms energy: -99.757825 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -29.193 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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -305.492601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.492601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.492601 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.166 local terms energy: -102.176351 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -287.157809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.157809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.157809 (E_RNA) where: Base-Base interactions energy: -187.878 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.625 local terms energy: -98.654847 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -24.829 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -283.934235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.934235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.934235 (E_RNA) where: Base-Base interactions energy: -189.500 where: short stacking energy: -108.040 Base-Backbone interact. energy: -0.168 local terms energy: -94.266421 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -224.548798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.548798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.548798 (E_RNA) where: Base-Base interactions energy: -140.662 where: short stacking energy: -77.046 Base-Backbone interact. energy: 1.450 local terms energy: -85.336494 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -12.781 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -219.237776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.237776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.237776 (E_RNA) where: Base-Base interactions energy: -129.334 where: short stacking energy: -74.796 Base-Backbone interact. energy: -0.144 local terms energy: -89.759937 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -158.944205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.944205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.944205 (E_RNA) where: Base-Base interactions energy: -89.966 where: short stacking energy: -50.854 Base-Backbone interact. energy: -1.157 local terms energy: -67.821500 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -113.684986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.684986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.684986 (E_RNA) where: Base-Base interactions energy: -46.611 where: short stacking energy: -45.390 Base-Backbone interact. energy: -0.149 local terms energy: -66.924930 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -320.646605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.646605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.646605 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.280 local terms energy: -116.255126 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -316.056496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.056496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.056496 (E_RNA) where: Base-Base interactions energy: -202.360 where: short stacking energy: -117.099 Base-Backbone interact. energy: -1.386 local terms energy: -112.311127 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -321.397722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.397722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.397722 (E_RNA) where: Base-Base interactions energy: -213.427 where: short stacking energy: -109.852 Base-Backbone interact. energy: -1.561 local terms energy: -106.409363 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -296.686400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.686400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.686400 (E_RNA) where: Base-Base interactions energy: -196.251 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.016 local terms energy: -100.419586 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -281.081494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.081494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.081494 (E_RNA) where: Base-Base interactions energy: -186.024 where: short stacking energy: -98.470 Base-Backbone interact. energy: -0.905 local terms energy: -94.152634 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -24.866 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: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -280.890257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.890257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.890257 (E_RNA) where: Base-Base interactions energy: -184.322 where: short stacking energy: -94.979 Base-Backbone interact. energy: -0.174 local terms energy: -96.394959 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -234.777690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.777690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.777690 (E_RNA) where: Base-Base interactions energy: -142.440 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.003 local terms energy: -92.334813 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -221.327005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.327005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.327005 (E_RNA) where: Base-Base interactions energy: -140.470 where: short stacking energy: -78.307 Base-Backbone interact. energy: -0.433 local terms energy: -80.423474 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -135.282924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.282924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.282924 (E_RNA) where: Base-Base interactions energy: -55.758 where: short stacking energy: -55.758 Base-Backbone interact. energy: -0.290 local terms energy: -79.234889 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.446 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: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -108.063050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.063050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.063050 (E_RNA) where: Base-Base interactions energy: -45.367 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.280 local terms energy: -62.416450 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -328.352574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.352574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.352574 (E_RNA) where: Base-Base interactions energy: -210.660 where: short stacking energy: -118.076 Base-Backbone interact. energy: -2.226 local terms energy: -115.465808 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -317.587770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.587770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.587770 (E_RNA) where: Base-Base interactions energy: -206.942 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.044 local terms energy: -110.602105 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -306.802037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.802037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.802037 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -115.532 Base-Backbone interact. energy: 0.316 local terms energy: -108.093766 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -297.413171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.413171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.413171 (E_RNA) where: Base-Base interactions energy: -192.258 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.284 local terms energy: -104.871646 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -303.803448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.803448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.803448 (E_RNA) where: Base-Base interactions energy: -190.452 where: short stacking energy: -101.065 Base-Backbone interact. energy: -1.216 local terms energy: -112.135535 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -266.926477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.926477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.926477 (E_RNA) where: Base-Base interactions energy: -174.068 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.455 local terms energy: -92.403874 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -217.850037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.850037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.850037 (E_RNA) where: Base-Base interactions energy: -130.689 where: short stacking energy: -84.176 Base-Backbone interact. energy: 0.506 local terms energy: -87.666530 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -224.171584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.171584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.171584 (E_RNA) where: Base-Base interactions energy: -134.454 where: short stacking energy: -79.402 Base-Backbone interact. energy: -1.133 local terms energy: -88.583770 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -135.736010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.736010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.736010 (E_RNA) where: Base-Base interactions energy: -68.507 where: short stacking energy: -52.481 Base-Backbone interact. energy: 2.675 local terms energy: -69.903941 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -12.535 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: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -105.822221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.822221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.822221 (E_RNA) where: Base-Base interactions energy: -40.653 where: short stacking energy: -37.435 Base-Backbone interact. energy: -0.227 local terms energy: -64.942260 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -326.242895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.242895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242895 (E_RNA) where: Base-Base interactions energy: -207.737 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.004 local terms energy: -118.502710 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -304.189922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.189922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.189922 (E_RNA) where: Base-Base interactions energy: -196.837 where: short stacking energy: -109.514 Base-Backbone interact. energy: -0.005 local terms energy: -107.347474 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -24.643 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -302.530078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.530078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.530078 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.425 local terms energy: -106.860717 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -293.886049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.886049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.886049 (E_RNA) where: Base-Base interactions energy: -190.355 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.719 local terms energy: -102.812338 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -289.938412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.938412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.938412 (E_RNA) where: Base-Base interactions energy: -182.539 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.001 local terms energy: -107.398605 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -272.076263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.076263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.076263 (E_RNA) where: Base-Base interactions energy: -179.199 where: short stacking energy: -90.510 Base-Backbone interact. energy: -0.621 local terms energy: -92.256132 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -19.259 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -222.362529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.362529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.362529 (E_RNA) where: Base-Base interactions energy: -139.332 where: short stacking energy: -80.154 Base-Backbone interact. energy: -0.390 local terms energy: -82.639700 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -19.072 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: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -174.744478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.744478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.744478 (E_RNA) where: Base-Base interactions energy: -103.798 where: short stacking energy: -69.111 Base-Backbone interact. energy: 0.089 local terms energy: -71.035832 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -4.679 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: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -109.679194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.679194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.679194 (E_RNA) where: Base-Base interactions energy: -39.617 where: short stacking energy: -38.601 Base-Backbone interact. energy: 0.565 local terms energy: -70.627263 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -106.384379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.384379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.384379 (E_RNA) where: Base-Base interactions energy: -38.094 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.530 local terms energy: -67.760563 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -320.875127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.875127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.875127 (E_RNA) where: Base-Base interactions energy: -210.458 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.840 local terms energy: -109.577098 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -311.638690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.638690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.638690 (E_RNA) where: Base-Base interactions energy: -201.728 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.646 local terms energy: -109.264343 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -310.690149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.690149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.690149 (E_RNA) where: Base-Base interactions energy: -194.610 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.712 local terms energy: -115.367900 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -302.537965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.537965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.537965 (E_RNA) where: Base-Base interactions energy: -193.651 where: short stacking energy: -111.065 Base-Backbone interact. energy: -1.505 local terms energy: -107.381743 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -294.688163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.688163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.688163 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.054 local terms energy: -103.704628 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -29.581 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: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -285.078375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.078375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.078375 (E_RNA) where: Base-Base interactions energy: -186.613 where: short stacking energy: -101.440 Base-Backbone interact. energy: -0.724 local terms energy: -97.741779 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -215.200220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.200220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.200220 (E_RNA) where: Base-Base interactions energy: -125.857 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.351 local terms energy: -88.992403 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -145.779271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.779271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.779271 (E_RNA) where: Base-Base interactions energy: -83.237 where: short stacking energy: -57.057 Base-Backbone interact. energy: 0.616 local terms energy: -63.158567 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -121.541236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.541236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.541236 (E_RNA) where: Base-Base interactions energy: -52.447 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.026 local terms energy: -69.067623 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -118.070713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.070713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.070713 (E_RNA) where: Base-Base interactions energy: -51.244 where: short stacking energy: -49.214 Base-Backbone interact. energy: -0.121 local terms energy: -66.705934 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -323.135782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.135782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.135782 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -113.271 Base-Backbone interact. energy: -1.662 local terms energy: -111.075216 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -316.201958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.201958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.201958 (E_RNA) where: Base-Base interactions energy: -209.205 where: short stacking energy: -113.738 Base-Backbone interact. energy: -0.805 local terms energy: -106.191589 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -29.966 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -302.837774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.837774 (E_RNA) where: Base-Base interactions energy: -196.136 where: short stacking energy: -113.519 Base-Backbone interact. energy: -1.096 local terms energy: -105.605780 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -297.976363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.976363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.976363 (E_RNA) where: Base-Base interactions energy: -194.128 where: short stacking energy: -117.017 Base-Backbone interact. energy: -0.043 local terms energy: -103.804945 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -28.195 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: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -295.876622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.876622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.876622 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -95.949 Base-Backbone interact. energy: -0.414 local terms energy: -103.589528 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -282.318525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.318525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.318525 (E_RNA) where: Base-Base interactions energy: -175.051 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.011 local terms energy: -107.256750 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -219.393993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.393993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.393993 (E_RNA) where: Base-Base interactions energy: -143.131 where: short stacking energy: -75.900 Base-Backbone interact. energy: -0.219 local terms energy: -76.044410 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -7.104 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: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -143.549964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.549964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.549964 (E_RNA) where: Base-Base interactions energy: -76.401 where: short stacking energy: -53.029 Base-Backbone interact. energy: 0.377 local terms energy: -67.525238 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -122.125053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.125053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.125053 (E_RNA) where: Base-Base interactions energy: -45.101 where: short stacking energy: -42.492 Base-Backbone interact. energy: -1.740 local terms energy: -75.283393 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -133.294590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.294590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.294590 (E_RNA) where: Base-Base interactions energy: -62.645 where: short stacking energy: -50.925 Base-Backbone interact. energy: -1.891 local terms energy: -68.758219 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -314.812144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.812144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.812144 (E_RNA) where: Base-Base interactions energy: -198.093 where: short stacking energy: -113.342 Base-Backbone interact. energy: -1.256 local terms energy: -115.463177 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -29.396 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: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -312.074506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.074506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.074506 (E_RNA) where: Base-Base interactions energy: -200.735 where: short stacking energy: -109.993 Base-Backbone interact. energy: -1.378 local terms energy: -109.961617 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -306.063395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.063395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.063395 (E_RNA) where: Base-Base interactions energy: -199.664 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.836 local terms energy: -105.563849 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -297.117214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.117214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.117214 (E_RNA) where: Base-Base interactions energy: -195.129 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.052 local terms energy: -101.936501 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -28.469 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: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -293.359915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.359915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.359915 (E_RNA) where: Base-Base interactions energy: -193.656 where: short stacking energy: -117.556 Base-Backbone interact. energy: -0.003 local terms energy: -99.701400 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -286.965245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.965245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.965245 (E_RNA) where: Base-Base interactions energy: -183.256 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.006 local terms energy: -103.702852 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -215.503158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.503158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.503158 (E_RNA) where: Base-Base interactions energy: -134.139 where: short stacking energy: -79.558 Base-Backbone interact. energy: -0.494 local terms energy: -80.870637 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -140.690837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.690837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.690837 (E_RNA) where: Base-Base interactions energy: -71.249 where: short stacking energy: -55.106 Base-Backbone interact. energy: -1.932 local terms energy: -67.509113 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -119.737054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.737054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.737054 (E_RNA) where: Base-Base interactions energy: -53.098 where: short stacking energy: -49.441 Base-Backbone interact. energy: 1.446 local terms energy: -68.085653 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -5.941 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -114.155325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.155325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.155325 (E_RNA) where: Base-Base interactions energy: -45.374 where: short stacking energy: -45.374 Base-Backbone interact. energy: -0.283 local terms energy: -68.497959 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -1.032 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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -329.638669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.638669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.638669 (E_RNA) where: Base-Base interactions energy: -213.818 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.092 local terms energy: -115.728941 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -314.992015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.992015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.992015 (E_RNA) where: Base-Base interactions energy: -202.863 where: short stacking energy: -109.677 Base-Backbone interact. energy: -1.317 local terms energy: -110.812261 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -293.276847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.276847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.276847 (E_RNA) where: Base-Base interactions energy: -186.396 where: short stacking energy: -99.639 Base-Backbone interact. energy: -1.434 local terms energy: -105.446150 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -27.069 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: 500 Temperature: 1.050000 Total energy: -296.343659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.343659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.343659 (E_RNA) where: Base-Base interactions energy: -196.649 where: short stacking energy: -106.713 Base-Backbone interact. energy: -1.344 local terms energy: -98.350730 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -24.806 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: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -299.447293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.447293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.447293 (E_RNA) where: Base-Base interactions energy: -193.838 where: short stacking energy: -105.979 Base-Backbone interact. energy: -0.326 local terms energy: -105.282828 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -25.790 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -279.711224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.711224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.711224 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.799 local terms energy: -96.399722 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -202.797846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.797846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.797846 (E_RNA) where: Base-Base interactions energy: -116.485 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.055 local terms energy: -86.257567 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -143.859986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.859986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.859986 (E_RNA) where: Base-Base interactions energy: -74.822 where: short stacking energy: -54.250 Base-Backbone interact. energy: -0.586 local terms energy: -68.452862 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -10.343 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: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -118.371472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.371472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.371472 (E_RNA) where: Base-Base interactions energy: -51.873 where: short stacking energy: -46.292 Base-Backbone interact. energy: 5.041 local terms energy: -71.539666 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -112.977428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.977428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.977428 (E_RNA) where: Base-Base interactions energy: -42.593 where: short stacking energy: -38.639 Base-Backbone interact. energy: -0.173 local terms energy: -70.211818 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -323.513732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.513732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.513732 (E_RNA) where: Base-Base interactions energy: -210.305 where: short stacking energy: -118.231 Base-Backbone interact. energy: -0.624 local terms energy: -112.584556 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -29.319 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: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -305.041837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.041837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.041837 (E_RNA) where: Base-Base interactions energy: -191.948 where: short stacking energy: -109.149 Base-Backbone interact. energy: -0.121 local terms energy: -112.971935 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -298.837416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.837416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.837416 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -105.436 Base-Backbone interact. energy: -1.313 local terms energy: -96.448540 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -24.901 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -296.705075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.705075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.705075 (E_RNA) where: Base-Base interactions energy: -188.557 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.749 local terms energy: -107.398952 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -293.021488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.021488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.021488 (E_RNA) where: Base-Base interactions energy: -191.390 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.043 local terms energy: -101.588968 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -294.900376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.900376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.900376 (E_RNA) where: Base-Base interactions energy: -194.954 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.187 local terms energy: -99.759195 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -28.259 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: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -200.371279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.371279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.371279 (E_RNA) where: Base-Base interactions energy: -117.333 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.252 local terms energy: -82.786558 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -133.348657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.348657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.348657 (E_RNA) where: Base-Base interactions energy: -62.137 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.261 local terms energy: -70.950441 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -10.517 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: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -127.015405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.015405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.015405 (E_RNA) where: Base-Base interactions energy: -51.811 where: short stacking energy: -51.811 Base-Backbone interact. energy: -0.052 local terms energy: -75.151753 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -108.633443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.633443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.633443 (E_RNA) where: Base-Base interactions energy: -49.943 where: short stacking energy: -46.208 Base-Backbone interact. energy: -1.150 local terms energy: -57.540698 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 23353188 moves confirmed later: 27199872 all moves confirmed: 50553060 percent of confirmed moves: 6.319133 current total energy: -279.046633 recalc. total energy: -279.046633 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 29028905 moves confirmed later: 34792137 all moves confirmed: 63821042 percent of confirmed moves: 7.977630 current total energy: -276.360430 recalc. total energy: -276.360430 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20371522 moves confirmed later: 23227475 all moves confirmed: 43598997 percent of confirmed moves: 5.449875 current total energy: -281.081689 recalc. total energy: -281.081689 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19811850 moves confirmed later: 22533414 all moves confirmed: 42345264 percent of confirmed moves: 5.293158 current total energy: -248.183746 recalc. total energy: -248.183746 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 23799306 moves confirmed later: 27844301 all moves confirmed: 51643607 percent of confirmed moves: 6.455451 current total energy: -260.986334 recalc. total energy: -260.986334 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23281894 moves confirmed later: 27139063 all moves confirmed: 50420957 percent of confirmed moves: 6.302620 current total energy: -205.266441 recalc. total energy: -205.266441 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 33963822 moves confirmed later: 41353126 all moves confirmed: 75316948 percent of confirmed moves: 9.414618 current total energy: -53.876911 recalc. total energy: -53.876911 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16708341 moves confirmed later: 18374981 all moves confirmed: 35083322 percent of confirmed moves: 4.385415 current total energy: -138.030661 recalc. total energy: -138.030661 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 22013447 moves confirmed later: 25454027 all moves confirmed: 47467474 percent of confirmed moves: 5.933434 current total energy: -61.556881 recalc. total energy: -61.556881 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 23943941 moves confirmed later: 28034105 all moves confirmed: 51978046 percent of confirmed moves: 6.497256 current total energy: -80.620604 recalc. total energy: -80.620604 out arg RESULTS//1/iga3-ee1c8164_01 Time of doing 8000000 iterations: 3090.560 seconds