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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/18bp_tetraloop-8f905415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_tetraloop-8f905415/inputs/seq.fa: 1 curr_seq: _cgcgaucauauggugcuggaaacagcaccauaugaucgcg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: cgcgaucauauggugcuggaaacagcaccauaugaucgcg 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -159.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229002 (E_RNA) where: Base-Base interactions energy: -3.183 where: short stacking energy: -3.183 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -224.010626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010626 (E_RNA) where: Base-Base interactions energy: -103.865 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.115 local terms energy: -120.029875 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -217.623399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.623399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.623399 (E_RNA) where: Base-Base interactions energy: -98.821 where: short stacking energy: -98.821 Base-Backbone interact. energy: -0.021 local terms energy: -118.780985 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -195.859562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.859562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.859562 (E_RNA) where: Base-Base interactions energy: -79.517 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.032 local terms energy: -116.310867 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -186.494409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.494409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.494409 (E_RNA) where: Base-Base interactions energy: -77.313 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.127 local terms energy: -109.054408 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -185.044510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.044510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.044510 (E_RNA) where: Base-Base interactions energy: -76.991 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.058 local terms energy: -107.995438 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -171.318388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.318388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.318388 (E_RNA) where: Base-Base interactions energy: -75.186 where: short stacking energy: -49.570 Base-Backbone interact. energy: -0.296 local terms energy: -95.836825 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -180.531509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.531509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.531509 (E_RNA) where: Base-Base interactions energy: -89.902 where: short stacking energy: -65.939 Base-Backbone interact. energy: -0.558 local terms energy: -90.071695 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -158.291025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.291025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.291025 (E_RNA) where: Base-Base interactions energy: -3.224 where: short stacking energy: -3.224 Base-Backbone interact. energy: -0.000 local terms energy: -155.067157 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -163.997844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.997844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.997844 (E_RNA) where: Base-Base interactions energy: -86.837 where: short stacking energy: -46.329 Base-Backbone interact. energy: 0.396 local terms energy: -77.556652 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -158.291016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.291016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.291016 (E_RNA) where: Base-Base interactions energy: -3.224 where: short stacking energy: -3.224 Base-Backbone interact. energy: -0.000 local terms energy: -155.067157 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -17.304 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -290.847816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.847816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.847816 (E_RNA) where: Base-Base interactions energy: -158.423 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.201 local terms energy: -132.223345 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.508 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -248.711617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.711617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.711617 (E_RNA) where: Base-Base interactions energy: -132.554 where: short stacking energy: -91.784 Base-Backbone interact. energy: 0.792 local terms energy: -116.950172 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -239.850656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850656 (E_RNA) where: Base-Base interactions energy: -140.109 where: short stacking energy: -79.147 Base-Backbone interact. energy: -1.158 local terms energy: -98.583410 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -209.911309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.911309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.911309 (E_RNA) where: Base-Base interactions energy: -106.842 where: short stacking energy: -72.974 Base-Backbone interact. energy: -1.754 local terms energy: -101.314886 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.394 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -221.051875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.051875 (E_RNA) where: Base-Base interactions energy: -117.996 where: short stacking energy: -57.590 Base-Backbone interact. energy: -1.115 local terms energy: -101.941275 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -183.049805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.049805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.049805 (E_RNA) where: Base-Base interactions energy: -75.208 where: short stacking energy: -60.855 Base-Backbone interact. energy: 0.509 local terms energy: -108.350982 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -9.365 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -159.088219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.088219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.088219 (E_RNA) where: Base-Base interactions energy: -68.744 where: short stacking energy: -59.488 Base-Backbone interact. energy: 0.415 local terms energy: -90.759045 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -234.437275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.437275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.437275 (E_RNA) where: Base-Base interactions energy: -131.974 where: short stacking energy: -73.520 Base-Backbone interact. energy: -0.483 local terms energy: -101.980445 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -12.122 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -137.925732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.925732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.925732 (E_RNA) where: Base-Base interactions energy: -54.060 where: short stacking energy: -41.683 Base-Backbone interact. energy: -0.440 local terms energy: -83.426299 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -1.600 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -136.464318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.464318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.464318 (E_RNA) where: Base-Base interactions energy: -45.966 where: short stacking energy: -39.215 Base-Backbone interact. energy: 0.374 local terms energy: -90.872126 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -283.280216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.280216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.280216 (E_RNA) where: Base-Base interactions energy: -170.757 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.787 local terms energy: -111.736754 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -332.104817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.104817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.104817 (E_RNA) where: Base-Base interactions energy: -206.938 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.830 local terms energy: -124.336321 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -230.125668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.125668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.125668 (E_RNA) where: Base-Base interactions energy: -118.607 where: short stacking energy: -67.431 Base-Backbone interact. energy: -1.984 local terms energy: -109.535101 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -14.736 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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -257.089675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.089675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.089675 (E_RNA) where: Base-Base interactions energy: -160.949 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.606 local terms energy: -95.534039 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -203.127317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.127317 (E_RNA) where: Base-Base interactions energy: -103.920 where: short stacking energy: -70.188 Base-Backbone interact. energy: -1.186 local terms energy: -98.021447 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -12.706 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -231.606593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.606593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.606593 (E_RNA) where: Base-Base interactions energy: -119.367 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.173 local terms energy: -112.067539 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -209.899342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.899342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.899342 (E_RNA) where: Base-Base interactions energy: -113.956 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.465 local terms energy: -95.478058 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -15.330 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -189.673125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.673125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.673125 (E_RNA) where: Base-Base interactions energy: -102.670 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.226 local terms energy: -86.776571 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -139.888639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.888639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.888639 (E_RNA) where: Base-Base interactions energy: -49.258 where: short stacking energy: -49.258 Base-Backbone interact. energy: -0.392 local terms energy: -90.238154 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -135.802786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.802786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.802786 (E_RNA) where: Base-Base interactions energy: -61.748 where: short stacking energy: -41.781 Base-Backbone interact. energy: -1.095 local terms energy: -72.960298 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -300.356337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.356337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.356337 (E_RNA) where: Base-Base interactions energy: -173.390 where: short stacking energy: -97.986 Base-Backbone interact. energy: 0.366 local terms energy: -127.332509 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -359.352714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.352714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.352714 (E_RNA) where: Base-Base interactions energy: -234.797 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.027 local terms energy: -124.528719 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.181 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -254.910004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.910004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.910004 (E_RNA) where: Base-Base interactions energy: -146.038 where: short stacking energy: -82.929 Base-Backbone interact. energy: -1.012 local terms energy: -107.860430 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -17.485 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -255.062853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.062853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.062853 (E_RNA) where: Base-Base interactions energy: -152.010 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.732 local terms energy: -102.320147 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -207.277376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.277376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.277376 (E_RNA) where: Base-Base interactions energy: -106.580 where: short stacking energy: -62.376 Base-Backbone interact. energy: -0.586 local terms energy: -100.111777 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -227.470241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.470241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.470241 (E_RNA) where: Base-Base interactions energy: -120.135 where: short stacking energy: -67.939 Base-Backbone interact. energy: 0.251 local terms energy: -107.586699 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -174.214185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.214185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.214185 (E_RNA) where: Base-Base interactions energy: -81.598 where: short stacking energy: -56.107 Base-Backbone interact. energy: -0.084 local terms energy: -92.532184 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.861 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: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -209.767810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.767810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.767810 (E_RNA) where: Base-Base interactions energy: -109.045 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.429 local terms energy: -100.294058 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -141.435107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.435107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.435107 (E_RNA) where: Base-Base interactions energy: -61.033 where: short stacking energy: -35.720 Base-Backbone interact. energy: -0.343 local terms energy: -80.058807 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: 2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.239222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.239222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.239222 (E_RNA) where: Base-Base interactions energy: -35.920 where: short stacking energy: -31.664 Base-Backbone interact. energy: -0.219 local terms energy: -77.100261 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -9.711 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -358.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.718359 (E_RNA) where: Base-Base interactions energy: -225.927 where: short stacking energy: -104.063 Base-Backbone interact. energy: -1.577 local terms energy: -131.213499 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -310.977049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.977049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.977049 (E_RNA) where: Base-Base interactions energy: -185.501 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.600 local terms energy: -124.875756 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -303.581174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.581174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.581174 (E_RNA) where: Base-Base interactions energy: -184.834 where: short stacking energy: -90.978 Base-Backbone interact. energy: -0.558 local terms energy: -118.189299 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -22.820 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -221.846410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.846410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.846410 (E_RNA) where: Base-Base interactions energy: -111.936 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.393 local terms energy: -109.517371 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -248.360350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.360350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.360350 (E_RNA) where: Base-Base interactions energy: -157.691 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.171 local terms energy: -90.498738 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -17.617 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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -264.314665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.314665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.314665 (E_RNA) where: Base-Base interactions energy: -156.128 where: short stacking energy: -81.084 Base-Backbone interact. energy: -2.364 local terms energy: -105.822971 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -236.626001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.626001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.626001 (E_RNA) where: Base-Base interactions energy: -136.709 where: short stacking energy: -59.620 Base-Backbone interact. energy: -0.454 local terms energy: -99.463262 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -240.692738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.692738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.692738 (E_RNA) where: Base-Base interactions energy: -152.427 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.171 local terms energy: -88.095089 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -149.479532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.479532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.479532 (E_RNA) where: Base-Base interactions energy: -65.207 where: short stacking energy: -54.694 Base-Backbone interact. energy: 0.054 local terms energy: -84.326832 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -120.283217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.283217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.283217 (E_RNA) where: Base-Base interactions energy: -42.348 where: short stacking energy: -41.657 Base-Backbone interact. energy: -0.438 local terms energy: -77.497808 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -395.706888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.706888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.706888 (E_RNA) where: Base-Base interactions energy: -252.647 where: short stacking energy: -117.554 Base-Backbone interact. energy: -1.096 local terms energy: -141.963646 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -336.807262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.807262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.807262 (E_RNA) where: Base-Base interactions energy: -217.228 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.232 local terms energy: -119.347418 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -24.632 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -301.236918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.236918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.236918 (E_RNA) where: Base-Base interactions energy: -178.593 where: short stacking energy: -89.291 Base-Backbone interact. energy: -1.405 local terms energy: -121.238967 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -22.083 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -289.871816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.871816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.871816 (E_RNA) where: Base-Base interactions energy: -173.967 where: short stacking energy: -83.678 Base-Backbone interact. energy: -0.238 local terms energy: -115.666429 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -200.790183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.790183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.790183 (E_RNA) where: Base-Base interactions energy: -99.548 where: short stacking energy: -54.934 Base-Backbone interact. energy: -0.518 local terms energy: -100.724769 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -7.530 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: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -297.335436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.335436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.335436 (E_RNA) where: Base-Base interactions energy: -182.544 where: short stacking energy: -83.039 Base-Backbone interact. energy: -0.233 local terms energy: -114.558747 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -15.013 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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -239.202324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.202324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.202324 (E_RNA) where: Base-Base interactions energy: -141.680 where: short stacking energy: -70.821 Base-Backbone interact. energy: -0.234 local terms energy: -97.288212 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -10.944 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -305.295408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.295408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.295408 (E_RNA) where: Base-Base interactions energy: -189.783 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.580 local terms energy: -114.932597 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -130.204389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.204389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.204389 (E_RNA) where: Base-Base interactions energy: -41.696 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.316 local terms energy: -88.192746 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -129.720077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.720077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.720077 (E_RNA) where: Base-Base interactions energy: -45.851 where: short stacking energy: -39.341 Base-Backbone interact. energy: -0.334 local terms energy: -83.534952 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -397.335515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.335515 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -111.743 Base-Backbone interact. energy: -1.130 local terms energy: -145.889796 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -356.669801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.669801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.669801 (E_RNA) where: Base-Base interactions energy: -226.546 where: short stacking energy: -115.709 Base-Backbone interact. energy: -0.135 local terms energy: -129.988943 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -35.600 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -322.058070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.058070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.058070 (E_RNA) where: Base-Base interactions energy: -205.701 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.496 local terms energy: -115.861043 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -284.462665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.462665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.462665 (E_RNA) where: Base-Base interactions energy: -174.816 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.439 local terms energy: -109.207603 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -317.742423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.742423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.742423 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.087 local terms energy: -104.388699 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -166.277473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.277473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.277473 (E_RNA) where: Base-Base interactions energy: -77.984 where: short stacking energy: -55.896 Base-Backbone interact. energy: 0.165 local terms energy: -88.458125 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -294.950184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.950184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.950184 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.333 local terms energy: -105.482174 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -234.210405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.210405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.210405 (E_RNA) where: Base-Base interactions energy: -140.964 where: short stacking energy: -65.267 Base-Backbone interact. energy: 0.999 local terms energy: -94.246124 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -143.555544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.555544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.555544 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -48.635 Base-Backbone interact. energy: 0.506 local terms energy: -85.488510 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -123.707634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.707634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.707634 (E_RNA) where: Base-Base interactions energy: -47.530 where: short stacking energy: -47.530 Base-Backbone interact. energy: -0.083 local terms energy: -76.094888 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -7.127 flat angles P-C4'-P energy: -17.194 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: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -400.765539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.765539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.765539 (E_RNA) where: Base-Base interactions energy: -271.253 where: short stacking energy: -120.950 Base-Backbone interact. energy: 1.473 local terms energy: -130.985630 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -37.697 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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -341.322876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.322876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322876 (E_RNA) where: Base-Base interactions energy: -211.604 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.215 local terms energy: -129.504198 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.809 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -327.138357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138357 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.603 local terms energy: -129.758223 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -27.083 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -365.994387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.994387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.994387 (E_RNA) where: Base-Base interactions energy: -239.758 where: short stacking energy: -110.356 Base-Backbone interact. energy: -0.742 local terms energy: -125.494358 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -285.462849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.462849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.462849 (E_RNA) where: Base-Base interactions energy: -164.842 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.700 local terms energy: -119.920592 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -310.671085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.671085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.671085 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -83.562 Base-Backbone interact. energy: -1.695 local terms energy: -121.022319 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -156.526896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.526896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.526896 (E_RNA) where: Base-Base interactions energy: -63.551 where: short stacking energy: -57.322 Base-Backbone interact. energy: -0.218 local terms energy: -92.758172 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -206.537526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.537526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.537526 (E_RNA) where: Base-Base interactions energy: -115.954 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.412 local terms energy: -90.171386 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -141.693748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.693748 (E_RNA) where: Base-Base interactions energy: -60.259 where: short stacking energy: -37.701 Base-Backbone interact. energy: 1.814 local terms energy: -83.248756 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: 5.738 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -128.720515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.720515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.720515 (E_RNA) where: Base-Base interactions energy: -49.473 where: short stacking energy: -44.480 Base-Backbone interact. energy: -0.333 local terms energy: -78.914603 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -14.109 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -400.240474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.240474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.240474 (E_RNA) where: Base-Base interactions energy: -272.561 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.618 local terms energy: -127.061648 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -354.424409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.424409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.424409 (E_RNA) where: Base-Base interactions energy: -220.817 where: short stacking energy: -117.193 Base-Backbone interact. energy: -1.148 local terms energy: -132.460252 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -390.369232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.369232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.369232 (E_RNA) where: Base-Base interactions energy: -254.937 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.971 local terms energy: -134.461152 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.887 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -306.427628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.427628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.427628 (E_RNA) where: Base-Base interactions energy: -178.608 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.021 local terms energy: -127.798126 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -316.846900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.846900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.846900 (E_RNA) where: Base-Base interactions energy: -210.782 where: short stacking energy: -102.090 Base-Backbone interact. energy: -1.963 local terms energy: -104.101348 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -239.905599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.905599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.905599 (E_RNA) where: Base-Base interactions energy: -134.430 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.267 local terms energy: -105.208102 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -175.837905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.837905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.837905 (E_RNA) where: Base-Base interactions energy: -89.302 where: short stacking energy: -58.227 Base-Backbone interact. energy: -0.350 local terms energy: -86.185368 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -9.916 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: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -153.321007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.321007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.321007 (E_RNA) where: Base-Base interactions energy: -68.964 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.160 local terms energy: -84.196586 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -149.247186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.247186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.247186 (E_RNA) where: Base-Base interactions energy: -55.765 where: short stacking energy: -55.765 Base-Backbone interact. energy: -0.314 local terms energy: -93.168023 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -121.788512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.788512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.788512 (E_RNA) where: Base-Base interactions energy: -47.789 where: short stacking energy: -47.789 Base-Backbone interact. energy: -0.410 local terms energy: -73.589557 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -13.161 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -391.988424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.988424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.988424 (E_RNA) where: Base-Base interactions energy: -265.952 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.289 local terms energy: -125.748045 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -421.968664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.968664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.968664 (E_RNA) where: Base-Base interactions energy: -275.611 where: short stacking energy: -125.469 Base-Backbone interact. energy: -2.147 local terms energy: -144.210532 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -326.102793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.102793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.102793 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -96.651 Base-Backbone interact. energy: -0.359 local terms energy: -113.729236 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -351.629855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629855 (E_RNA) where: Base-Base interactions energy: -243.449 where: short stacking energy: -101.409 Base-Backbone interact. energy: -0.128 local terms energy: -108.053006 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -280.806062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.806062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.806062 (E_RNA) where: Base-Base interactions energy: -162.867 where: short stacking energy: -84.137 Base-Backbone interact. energy: 0.806 local terms energy: -118.745143 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -238.163623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.163623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.163623 (E_RNA) where: Base-Base interactions energy: -134.158 where: short stacking energy: -87.056 Base-Backbone interact. energy: 0.207 local terms energy: -104.212947 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -183.059261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.059261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.059261 (E_RNA) where: Base-Base interactions energy: -92.327 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.517 local terms energy: -90.215485 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -144.038437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.038437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.038437 (E_RNA) where: Base-Base interactions energy: -58.571 where: short stacking energy: -45.151 Base-Backbone interact. energy: 1.837 local terms energy: -87.304201 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -150.453714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.453714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.453714 (E_RNA) where: Base-Base interactions energy: -68.055 where: short stacking energy: -42.947 Base-Backbone interact. energy: 1.581 local terms energy: -83.980052 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -126.245433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.245433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.245433 (E_RNA) where: Base-Base interactions energy: -49.412 where: short stacking energy: -42.423 Base-Backbone interact. energy: -0.152 local terms energy: -76.681808 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -435.111878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.111878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.111878 (E_RNA) where: Base-Base interactions energy: -280.539 where: short stacking energy: -133.367 Base-Backbone interact. energy: -2.242 local terms energy: -152.330691 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -388.731106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.731106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.731106 (E_RNA) where: Base-Base interactions energy: -253.862 where: short stacking energy: -115.483 Base-Backbone interact. energy: -1.002 local terms energy: -133.867138 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -378.771028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.771028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.771028 (E_RNA) where: Base-Base interactions energy: -252.366 where: short stacking energy: -121.348 Base-Backbone interact. energy: 0.565 local terms energy: -126.970586 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -300.116619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.116619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.116619 (E_RNA) where: Base-Base interactions energy: -189.041 where: short stacking energy: -82.816 Base-Backbone interact. energy: -0.690 local terms energy: -110.386176 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -259.401836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.401836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.401836 (E_RNA) where: Base-Base interactions energy: -160.156 where: short stacking energy: -84.547 Base-Backbone interact. energy: -1.554 local terms energy: -97.692411 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -16.909 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -218.182897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.182897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.182897 (E_RNA) where: Base-Base interactions energy: -122.165 where: short stacking energy: -55.632 Base-Backbone interact. energy: -0.323 local terms energy: -95.695096 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -8.349 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: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -201.834475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.834475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.834475 (E_RNA) where: Base-Base interactions energy: -110.331 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.498 local terms energy: -91.006124 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -147.776750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.776750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.776750 (E_RNA) where: Base-Base interactions energy: -66.901 where: short stacking energy: -55.113 Base-Backbone interact. energy: 1.252 local terms energy: -82.127084 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -168.835048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.835048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.835048 (E_RNA) where: Base-Base interactions energy: -74.826 where: short stacking energy: -44.600 Base-Backbone interact. energy: -1.479 local terms energy: -92.530380 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -134.741437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.741437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.741437 (E_RNA) where: Base-Base interactions energy: -47.728 where: short stacking energy: -34.625 Base-Backbone interact. energy: -0.539 local terms energy: -86.474569 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -417.957191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.957191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.957191 (E_RNA) where: Base-Base interactions energy: -290.293 where: short stacking energy: -120.872 Base-Backbone interact. energy: -0.511 local terms energy: -127.153076 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -24.274 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -392.012016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012016 (E_RNA) where: Base-Base interactions energy: -254.590 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.059 local terms energy: -137.362468 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -391.188863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.188863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.188863 (E_RNA) where: Base-Base interactions energy: -262.457 where: short stacking energy: -114.904 Base-Backbone interact. energy: -0.610 local terms energy: -128.122351 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -27.814 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -285.763036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.763036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.763036 (E_RNA) where: Base-Base interactions energy: -188.939 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.283 local terms energy: -96.541102 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -288.200682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.200682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.200682 (E_RNA) where: Base-Base interactions energy: -172.340 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.227 local terms energy: -115.634136 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -237.171148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.171148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.171148 (E_RNA) where: Base-Base interactions energy: -130.357 where: short stacking energy: -67.668 Base-Backbone interact. energy: -0.240 local terms energy: -106.573619 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -8.420 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -215.417505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.417505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.417505 (E_RNA) where: Base-Base interactions energy: -113.517 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.158 local terms energy: -101.742284 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -148.895304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.895304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.895304 (E_RNA) where: Base-Base interactions energy: -63.732 where: short stacking energy: -60.773 Base-Backbone interact. energy: -1.136 local terms energy: -84.028209 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -148.081264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.081264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.081264 (E_RNA) where: Base-Base interactions energy: -53.700 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.833 local terms energy: -93.548381 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -149.179138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.179138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.179138 (E_RNA) where: Base-Base interactions energy: -61.054 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.085 local terms energy: -88.040372 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -427.033853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.033853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.033853 (E_RNA) where: Base-Base interactions energy: -291.707 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.464 local terms energy: -134.862841 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -401.903754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.903754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.903754 (E_RNA) where: Base-Base interactions energy: -262.756 where: short stacking energy: -119.466 Base-Backbone interact. energy: -0.308 local terms energy: -138.839527 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -405.180454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.180454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.180454 (E_RNA) where: Base-Base interactions energy: -269.570 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.735 local terms energy: -134.876330 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -31.931 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -317.834869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.834869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.834869 (E_RNA) where: Base-Base interactions energy: -196.432 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.195 local terms energy: -121.208064 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -314.724859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.724859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.724859 (E_RNA) where: Base-Base interactions energy: -193.845 where: short stacking energy: -95.980 Base-Backbone interact. energy: 1.427 local terms energy: -122.306936 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -241.601918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.601918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.601918 (E_RNA) where: Base-Base interactions energy: -136.445 where: short stacking energy: -82.181 Base-Backbone interact. energy: -0.075 local terms energy: -105.082461 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -205.279492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.279492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.279492 (E_RNA) where: Base-Base interactions energy: -118.730 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.896 local terms energy: -85.653796 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -170.751230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.751230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.751230 (E_RNA) where: Base-Base interactions energy: -79.048 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.689 local terms energy: -91.014167 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -124.614026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.614026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.614026 (E_RNA) where: Base-Base interactions energy: -48.645 where: short stacking energy: -37.267 Base-Backbone interact. energy: 0.412 local terms energy: -76.380347 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: 5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -139.221111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.221111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.221111 (E_RNA) where: Base-Base interactions energy: -60.194 where: short stacking energy: -38.570 Base-Backbone interact. energy: -0.463 local terms energy: -78.563828 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -434.497044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.497044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.497044 (E_RNA) where: Base-Base interactions energy: -295.229 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.213 local terms energy: -139.054887 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -449.609318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.609318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.609318 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -137.236 Base-Backbone interact. energy: -1.223 local terms energy: -131.029597 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -393.061349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.061349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.061349 (E_RNA) where: Base-Base interactions energy: -254.791 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.106 local terms energy: -138.164375 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -319.945320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.945320 (E_RNA) where: Base-Base interactions energy: -195.136 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.172 local terms energy: -124.636837 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.417 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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -313.069726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.069726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.069726 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -95.029 Base-Backbone interact. energy: 1.540 local terms energy: -117.032457 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -257.985756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.985756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.985756 (E_RNA) where: Base-Base interactions energy: -145.807 where: short stacking energy: -85.010 Base-Backbone interact. energy: -1.515 local terms energy: -110.663434 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -16.566 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: 15 Temperature: 1.200000 Total energy: -207.187917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.187917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.187917 (E_RNA) where: Base-Base interactions energy: -117.758 where: short stacking energy: -51.237 Base-Backbone interact. energy: -0.192 local terms energy: -89.238168 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -141.966758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.966758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.966758 (E_RNA) where: Base-Base interactions energy: -53.321 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.091 local terms energy: -88.554785 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -157.421191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.421191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.421191 (E_RNA) where: Base-Base interactions energy: -77.952 where: short stacking energy: -51.305 Base-Backbone interact. energy: -0.065 local terms energy: -79.404281 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -17.164 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -141.232051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.232051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.232051 (E_RNA) where: Base-Base interactions energy: -53.373 where: short stacking energy: -48.798 Base-Backbone interact. energy: 2.307 local terms energy: -90.165928 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -1.450 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: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -478.746986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.746986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.746986 (E_RNA) where: Base-Base interactions energy: -335.765 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.966 local terms energy: -142.015637 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -428.910214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.910214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.910214 (E_RNA) where: Base-Base interactions energy: -284.179 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.760 local terms energy: -143.971305 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -371.508589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.508589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.508589 (E_RNA) where: Base-Base interactions energy: -246.759 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.063 local terms energy: -124.686700 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -308.886498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.886498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.886498 (E_RNA) where: Base-Base interactions energy: -189.896 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.885 local terms energy: -118.106299 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.909 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -303.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.772122 (E_RNA) where: Base-Base interactions energy: -186.134 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.057 local terms energy: -117.581115 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -258.049940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.049940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.049940 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.261 local terms energy: -107.848977 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.819 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -159.240291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.240291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.240291 (E_RNA) where: Base-Base interactions energy: -59.445 where: short stacking energy: -45.682 Base-Backbone interact. energy: -1.561 local terms energy: -98.233486 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -189.035657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.035657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.035657 (E_RNA) where: Base-Base interactions energy: -97.820 where: short stacking energy: -62.585 Base-Backbone interact. energy: 1.298 local terms energy: -92.513485 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -140.750272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.750272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.750272 (E_RNA) where: Base-Base interactions energy: -53.301 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.237 local terms energy: -87.212421 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -10.158 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -145.335994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.335994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.335994 (E_RNA) where: Base-Base interactions energy: -53.940 where: short stacking energy: -45.699 Base-Backbone interact. energy: -0.590 local terms energy: -90.805711 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -7.106 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -497.151662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.151662 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.733 local terms energy: -141.966184 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -426.667407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.667407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.667407 (E_RNA) where: Base-Base interactions energy: -279.011 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.441 local terms energy: -147.215695 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -389.937809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.937809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.937809 (E_RNA) where: Base-Base interactions energy: -251.649 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.066 local terms energy: -138.223270 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -340.976282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.976282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.976282 (E_RNA) where: Base-Base interactions energy: -215.765 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.339 local terms energy: -124.872206 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -25.526 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -301.737186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.737186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.737186 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.413 local terms energy: -99.439527 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -13.560 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -245.057072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.057072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.057072 (E_RNA) where: Base-Base interactions energy: -133.117 where: short stacking energy: -81.338 Base-Backbone interact. energy: -0.106 local terms energy: -111.833805 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -159.684695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.684695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.684695 (E_RNA) where: Base-Base interactions energy: -71.035 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.297 local terms energy: -88.352739 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -133.716941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.716941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.716941 (E_RNA) where: Base-Base interactions energy: -48.603 where: short stacking energy: -45.203 Base-Backbone interact. energy: 0.443 local terms energy: -85.557782 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -172.349802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.349802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.349802 (E_RNA) where: Base-Base interactions energy: -96.029 where: short stacking energy: -51.035 Base-Backbone interact. energy: -0.094 local terms energy: -76.226286 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -131.998076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.998076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.998076 (E_RNA) where: Base-Base interactions energy: -49.367 where: short stacking energy: -29.000 Base-Backbone interact. energy: -0.053 local terms energy: -82.577675 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: 6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -529.883413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.883413 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.266 local terms energy: -156.204828 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -425.835164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.835164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.835164 (E_RNA) where: Base-Base interactions energy: -283.004 where: short stacking energy: -124.659 Base-Backbone interact. energy: -1.426 local terms energy: -141.405576 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.983 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -382.091028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.091028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.091028 (E_RNA) where: Base-Base interactions energy: -244.905 where: short stacking energy: -107.731 Base-Backbone interact. energy: 0.119 local terms energy: -137.305455 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -343.202163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.202163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.202163 (E_RNA) where: Base-Base interactions energy: -211.925 where: short stacking energy: -97.050 Base-Backbone interact. energy: -2.510 local terms energy: -128.767508 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -302.078457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.078457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.078457 (E_RNA) where: Base-Base interactions energy: -190.870 where: short stacking energy: -92.254 Base-Backbone interact. energy: 0.164 local terms energy: -111.372317 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -210.383998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.383998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.383998 (E_RNA) where: Base-Base interactions energy: -110.352 where: short stacking energy: -66.310 Base-Backbone interact. energy: -0.543 local terms energy: -99.488238 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -150.621529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.621529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.621529 (E_RNA) where: Base-Base interactions energy: -54.516 where: short stacking energy: -46.841 Base-Backbone interact. energy: -1.879 local terms energy: -94.227117 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -0.456 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: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -144.279645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.279645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.279645 (E_RNA) where: Base-Base interactions energy: -53.930 where: short stacking energy: -46.509 Base-Backbone interact. energy: 0.874 local terms energy: -91.223912 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -177.293042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.293042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293042 (E_RNA) where: Base-Base interactions energy: -88.216 where: short stacking energy: -54.827 Base-Backbone interact. energy: 0.009 local terms energy: -89.086046 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -10.455 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -128.447528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.447528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.447528 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -39.313 Base-Backbone interact. energy: -0.881 local terms energy: -82.426995 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -538.793642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.793642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793642 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -149.189 Base-Backbone interact. energy: -1.256 local terms energy: -155.003761 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -45.638 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: 19 Temperature: 0.950000 Total energy: -432.097855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.097855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.097855 (E_RNA) where: Base-Base interactions energy: -307.262 where: short stacking energy: -129.607 Base-Backbone interact. energy: -0.602 local terms energy: -124.234425 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -391.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.482634 (E_RNA) where: Base-Base interactions energy: -259.427 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.296 local terms energy: -131.760021 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -336.072201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.072201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.072201 (E_RNA) where: Base-Base interactions energy: -210.118 where: short stacking energy: -99.588 Base-Backbone interact. energy: -0.222 local terms energy: -125.732261 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -300.565547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.565547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.565547 (E_RNA) where: Base-Base interactions energy: -194.415 where: short stacking energy: -93.257 Base-Backbone interact. energy: 1.692 local terms energy: -107.842640 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -162.265791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.265791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.265791 (E_RNA) where: Base-Base interactions energy: -73.325 where: short stacking energy: -60.654 Base-Backbone interact. energy: -0.296 local terms energy: -88.645496 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -8.077 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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -226.325538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325538 (E_RNA) where: Base-Base interactions energy: -128.444 where: short stacking energy: -80.254 Base-Backbone interact. energy: 2.840 local terms energy: -100.721472 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -24.379 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -180.351443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.351443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.351443 (E_RNA) where: Base-Base interactions energy: -91.505 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.200 local terms energy: -88.646141 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -16.450 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -141.788949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.788949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.788949 (E_RNA) where: Base-Base interactions energy: -42.595 where: short stacking energy: -40.796 Base-Backbone interact. energy: -0.345 local terms energy: -98.849584 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -124.709567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.709567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.709567 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -39.597 Base-Backbone interact. energy: -0.890 local terms energy: -79.391663 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -2.876 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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -542.104945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104945 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.001 local terms energy: -150.899381 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -41.490 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: 20 Temperature: 0.950000 Total energy: -442.275487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.275487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.275487 (E_RNA) where: Base-Base interactions energy: -304.618 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.738 local terms energy: -136.919421 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -40.497 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -391.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.854209 (E_RNA) where: Base-Base interactions energy: -259.183 where: short stacking energy: -113.675 Base-Backbone interact. energy: 0.448 local terms energy: -133.118489 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -344.007818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.007818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.007818 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -100.857 Base-Backbone interact. energy: 1.380 local terms energy: -125.431450 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.668 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -309.860912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.860912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.860912 (E_RNA) where: Base-Base interactions energy: -195.298 where: short stacking energy: -100.403 Base-Backbone interact. energy: -0.033 local terms energy: -114.529740 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -169.951092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.951092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.951092 (E_RNA) where: Base-Base interactions energy: -62.455 where: short stacking energy: -61.462 Base-Backbone interact. energy: -0.133 local terms energy: -107.362764 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -189.927396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927396 (E_RNA) where: Base-Base interactions energy: -99.677 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.747 local terms energy: -89.504034 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -182.289400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.289400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.289400 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -50.432 Base-Backbone interact. energy: 0.136 local terms energy: -84.796016 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -130.968043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.968043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.968043 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.261 local terms energy: -73.786122 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: 4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -119.959753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.959753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.959753 (E_RNA) where: Base-Base interactions energy: -41.895 where: short stacking energy: -39.318 Base-Backbone interact. energy: 2.123 local terms energy: -80.187612 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -2.482 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -545.797063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.797063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.797063 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -157.607 Base-Backbone interact. energy: -1.528 local terms energy: -150.418234 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -43.729 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -444.632290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.632290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.632290 (E_RNA) where: Base-Base interactions energy: -311.290 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.125 local terms energy: -133.217159 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -36.544 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: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -385.124158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.124158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.124158 (E_RNA) where: Base-Base interactions energy: -256.826 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.776 local terms energy: -127.522156 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -321.250612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.250612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.250612 (E_RNA) where: Base-Base interactions energy: -197.204 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.972 local terms energy: -123.075380 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -337.043158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.043158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.043158 (E_RNA) where: Base-Base interactions energy: -212.754 where: short stacking energy: -100.631 Base-Backbone interact. energy: -0.367 local terms energy: -123.922422 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -16.582 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -208.041051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.041051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.041051 (E_RNA) where: Base-Base interactions energy: -116.083 where: short stacking energy: -52.953 Base-Backbone interact. energy: -0.449 local terms energy: -91.508640 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -144.801243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.801243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.801243 (E_RNA) where: Base-Base interactions energy: -68.428 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.316 local terms energy: -76.056689 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -184.558074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.558074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.558074 (E_RNA) where: Base-Base interactions energy: -94.877 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.321 local terms energy: -89.360748 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -142.303578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.303578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.303578 (E_RNA) where: Base-Base interactions energy: -68.369 where: short stacking energy: -51.336 Base-Backbone interact. energy: -0.325 local terms energy: -73.609442 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -0.117 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -129.505367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.505367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.505367 (E_RNA) where: Base-Base interactions energy: -49.758 where: short stacking energy: -43.345 Base-Backbone interact. energy: -1.044 local terms energy: -78.702975 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: 3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -541.353856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.353856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.353856 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.326 local terms energy: -149.685389 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -40.306 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -472.872914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.872914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.872914 (E_RNA) where: Base-Base interactions energy: -332.216 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.019 local terms energy: -140.638618 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -37.646 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -393.208501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.208501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.208501 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -113.668 Base-Backbone interact. energy: -0.464 local terms energy: -124.020586 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -340.548813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.548813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.548813 (E_RNA) where: Base-Base interactions energy: -215.178 where: short stacking energy: -105.425 Base-Backbone interact. energy: -0.539 local terms energy: -124.832011 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -29.190 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -334.933563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.933563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.933563 (E_RNA) where: Base-Base interactions energy: -221.928 where: short stacking energy: -88.385 Base-Backbone interact. energy: -0.725 local terms energy: -112.280581 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.102 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -196.720383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.720383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.720383 (E_RNA) where: Base-Base interactions energy: -102.153 where: short stacking energy: -60.839 Base-Backbone interact. energy: -2.185 local terms energy: -92.381749 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -235.630098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.630098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.630098 (E_RNA) where: Base-Base interactions energy: -145.432 where: short stacking energy: -61.968 Base-Backbone interact. energy: 0.218 local terms energy: -90.416981 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -141.089349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.089349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.089349 (E_RNA) where: Base-Base interactions energy: -51.746 where: short stacking energy: -51.732 Base-Backbone interact. energy: -0.218 local terms energy: -89.124993 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -8.363 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -138.157488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.157488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.157488 (E_RNA) where: Base-Base interactions energy: -51.637 where: short stacking energy: -45.994 Base-Backbone interact. energy: 0.381 local terms energy: -86.901523 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.974 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -115.043655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.043655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.043655 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -28.670 Base-Backbone interact. energy: 1.479 local terms energy: -78.722688 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -13.196 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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -546.671502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671502 (E_RNA) where: Base-Base interactions energy: -397.398 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.354 local terms energy: -148.920274 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -486.484677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.484677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.484677 (E_RNA) where: Base-Base interactions energy: -337.855 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.969 local terms energy: -147.660494 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -369.336166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.336166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.336166 (E_RNA) where: Base-Base interactions energy: -234.391 where: short stacking energy: -107.736 Base-Backbone interact. energy: -0.253 local terms energy: -134.692019 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -32.001 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -363.975194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.975194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.975194 (E_RNA) where: Base-Base interactions energy: -229.080 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.235 local terms energy: -134.660222 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -325.133869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.133869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.133869 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.201 local terms energy: -124.808175 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -25.667 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -260.146700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.146700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.146700 (E_RNA) where: Base-Base interactions energy: -168.640 where: short stacking energy: -66.065 Base-Backbone interact. energy: -0.953 local terms energy: -90.554170 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -13.091 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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -188.961637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.961637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.961637 (E_RNA) where: Base-Base interactions energy: -92.170 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.532 local terms energy: -96.259451 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -17.066 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: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -155.402142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.402142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.402142 (E_RNA) where: Base-Base interactions energy: -76.064 where: short stacking energy: -51.783 Base-Backbone interact. energy: 0.118 local terms energy: -79.456202 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -129.687927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.687927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.687927 (E_RNA) where: Base-Base interactions energy: -53.224 where: short stacking energy: -46.787 Base-Backbone interact. energy: 0.290 local terms energy: -76.753995 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -122.679175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.679175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.679175 (E_RNA) where: Base-Base interactions energy: -38.662 where: short stacking energy: -27.413 Base-Backbone interact. energy: -0.668 local terms energy: -83.348671 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/18bp_tetraloop-8f905415_01 ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -539.296077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296077 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.285 local terms energy: -146.551093 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -39.083 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -492.054324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.054324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.054324 (E_RNA) where: Base-Base interactions energy: -352.027 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.952 local terms energy: -139.075319 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -393.358447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.358447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.358447 (E_RNA) where: Base-Base interactions energy: -259.537 where: short stacking energy: -124.431 Base-Backbone interact. energy: 0.776 local terms energy: -134.597409 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -373.170564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.170564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.170564 (E_RNA) where: Base-Base interactions energy: -249.111 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.226 local terms energy: -123.834134 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -14.042 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -351.637040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.637040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.637040 (E_RNA) where: Base-Base interactions energy: -239.143 where: short stacking energy: -102.546 Base-Backbone interact. energy: -1.625 local terms energy: -110.869435 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -24.223 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -248.735259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.735259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.735259 (E_RNA) where: Base-Base interactions energy: -146.280 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.816 local terms energy: -101.638959 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -14.313 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -151.532363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.532363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.532363 (E_RNA) where: Base-Base interactions energy: -60.513 where: short stacking energy: -55.350 Base-Backbone interact. energy: 2.629 local terms energy: -93.648014 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -5.847 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: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -156.281795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.281795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.281795 (E_RNA) where: Base-Base interactions energy: -68.471 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.559 local terms energy: -87.252090 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -130.811676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.811676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.811676 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -37.227 Base-Backbone interact. energy: -0.018 local terms energy: -92.637095 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.044 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: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -134.305646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.305646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.305646 (E_RNA) where: Base-Base interactions energy: -49.018 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.527 local terms energy: -84.760081 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -551.549905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549905 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.638 local terms energy: -146.731502 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -507.503077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.503077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.503077 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.708 local terms energy: -142.311445 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.375 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -400.481768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.481768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.481768 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.694 local terms energy: -129.552628 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -381.912108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.912108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.912108 (E_RNA) where: Base-Base interactions energy: -256.891 where: short stacking energy: -104.965 Base-Backbone interact. energy: -1.112 local terms energy: -123.909639 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -30.527 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -354.633470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.633470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.633470 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -101.911 Base-Backbone interact. energy: -1.032 local terms energy: -118.780166 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -13.077 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -249.618931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.618931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.618931 (E_RNA) where: Base-Base interactions energy: -139.479 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.450 local terms energy: -109.690793 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -20.549 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: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -177.389006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.389006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.389006 (E_RNA) where: Base-Base interactions energy: -74.377 where: short stacking energy: -41.715 Base-Backbone interact. energy: 2.220 local terms energy: -105.231702 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -281.410016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.410016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.410016 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -91.981 Base-Backbone interact. energy: -0.263 local terms energy: -90.268287 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -127.738800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.738800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.738800 (E_RNA) where: Base-Base interactions energy: -59.722 where: short stacking energy: -37.713 Base-Backbone interact. energy: 0.020 local terms energy: -68.036846 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -152.986885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.986885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.986885 (E_RNA) where: Base-Base interactions energy: -80.535 where: short stacking energy: -45.147 Base-Backbone interact. energy: 0.446 local terms energy: -72.898479 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -13.107 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: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -549.883553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.883553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883553 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -152.183 Base-Backbone interact. energy: 0.306 local terms energy: -151.580735 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -523.251708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.251708 (E_RNA) where: Base-Base interactions energy: -383.976 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.024 local terms energy: -139.250940 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -386.929990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.929990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.929990 (E_RNA) where: Base-Base interactions energy: -251.291 where: short stacking energy: -121.015 Base-Backbone interact. energy: -1.098 local terms energy: -134.540631 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -383.733712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.733712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.733712 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.401 local terms energy: -125.255215 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.159 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -376.520478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.520478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.520478 (E_RNA) where: Base-Base interactions energy: -248.637 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.636 local terms energy: -127.246663 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -249.454115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.454115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.454115 (E_RNA) where: Base-Base interactions energy: -137.579 where: short stacking energy: -75.721 Base-Backbone interact. energy: -0.174 local terms energy: -111.700745 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -307.316024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.316024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.316024 (E_RNA) where: Base-Base interactions energy: -192.418 where: short stacking energy: -83.502 Base-Backbone interact. energy: -0.579 local terms energy: -114.319884 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -153.029964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.029964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.029964 (E_RNA) where: Base-Base interactions energy: -58.934 where: short stacking energy: -55.105 Base-Backbone interact. energy: -1.180 local terms energy: -92.915550 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -131.008065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.008065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.008065 (E_RNA) where: Base-Base interactions energy: -41.677 where: short stacking energy: -39.582 Base-Backbone interact. energy: 1.637 local terms energy: -90.967596 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -120.695873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.695873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.695873 (E_RNA) where: Base-Base interactions energy: -44.316 where: short stacking energy: -33.668 Base-Backbone interact. energy: -0.649 local terms energy: -75.730896 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: 6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -539.525033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.525033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.525033 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.377 local terms energy: -152.583071 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -44.364 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -525.897572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.897572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.897572 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -148.166 Base-Backbone interact. energy: 0.493 local terms energy: -134.160202 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -37.795 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -417.424376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.424376 (E_RNA) where: Base-Base interactions energy: -288.432 where: short stacking energy: -133.975 Base-Backbone interact. energy: -0.008 local terms energy: -128.984867 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -37.851 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -391.010025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010025 (E_RNA) where: Base-Base interactions energy: -262.648 where: short stacking energy: -115.748 Base-Backbone interact. energy: -0.115 local terms energy: -128.247485 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -357.003473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.003473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.003473 (E_RNA) where: Base-Base interactions energy: -242.058 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.247 local terms energy: -114.698537 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -330.711109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.711109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.711109 (E_RNA) where: Base-Base interactions energy: -224.757 where: short stacking energy: -107.674 Base-Backbone interact. energy: -1.357 local terms energy: -104.597540 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -24.697 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -244.334689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.334689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.334689 (E_RNA) where: Base-Base interactions energy: -147.995 where: short stacking energy: -74.770 Base-Backbone interact. energy: -1.122 local terms energy: -95.217597 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -15.144 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -139.013176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.013176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.013176 (E_RNA) where: Base-Base interactions energy: -45.143 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.158 local terms energy: -93.712937 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -144.568219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.568219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.568219 (E_RNA) where: Base-Base interactions energy: -66.868 where: short stacking energy: -60.437 Base-Backbone interact. energy: 0.817 local terms energy: -78.517725 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -129.725555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.725555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.725555 (E_RNA) where: Base-Base interactions energy: -54.950 where: short stacking energy: -48.549 Base-Backbone interact. energy: -1.849 local terms energy: -72.926459 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -533.634736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634736 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -152.203 Base-Backbone interact. energy: -1.900 local terms energy: -142.750742 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -544.487990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.487990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.487990 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -153.003 Base-Backbone interact. energy: -1.244 local terms energy: -153.210307 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -454.960571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.960571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.960571 (E_RNA) where: Base-Base interactions energy: -324.355 where: short stacking energy: -129.574 Base-Backbone interact. energy: -0.367 local terms energy: -130.237949 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -361.851488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.851488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.851488 (E_RNA) where: Base-Base interactions energy: -244.141 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.388 local terms energy: -117.322165 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -20.275 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: 28 Temperature: 1.100000 Total energy: -361.466601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.466601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.466601 (E_RNA) where: Base-Base interactions energy: -244.639 where: short stacking energy: -103.972 Base-Backbone interact. energy: -0.617 local terms energy: -116.209933 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -9.955 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -338.534895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.534895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.534895 (E_RNA) where: Base-Base interactions energy: -220.843 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.227 local terms energy: -117.464495 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -21.551 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -269.949330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.949330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.949330 (E_RNA) where: Base-Base interactions energy: -166.775 where: short stacking energy: -88.909 Base-Backbone interact. energy: -0.208 local terms energy: -102.966318 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -19.106 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -151.792846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.792846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.792846 (E_RNA) where: Base-Base interactions energy: -76.283 where: short stacking energy: -44.141 Base-Backbone interact. energy: -2.088 local terms energy: -73.422438 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 1.406 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -149.991360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.991360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.991360 (E_RNA) where: Base-Base interactions energy: -65.780 where: short stacking energy: -39.213 Base-Backbone interact. energy: -0.290 local terms energy: -83.921374 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -122.011499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.011499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.011499 (E_RNA) where: Base-Base interactions energy: -54.154 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.311 local terms energy: -67.546786 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: 3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -532.333648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.333648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.333648 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.025 local terms energy: -148.748438 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -555.335234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335234 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -148.669 Base-Backbone interact. energy: -1.485 local terms energy: -159.850863 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -463.090072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.090072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.090072 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.075 local terms energy: -136.432108 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -37.025 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -376.672166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.672166 (E_RNA) where: Base-Base interactions energy: -245.092 where: short stacking energy: -98.969 Base-Backbone interact. energy: -0.233 local terms energy: -131.346829 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.466 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: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -363.395447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.395447 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -106.569 Base-Backbone interact. energy: 0.377 local terms energy: -121.019294 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -344.783750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.783750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.783750 (E_RNA) where: Base-Base interactions energy: -220.205 where: short stacking energy: -99.746 Base-Backbone interact. energy: 0.468 local terms energy: -125.046753 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -13.894 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -280.382636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.382636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.382636 (E_RNA) where: Base-Base interactions energy: -175.303 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.211 local terms energy: -104.868630 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -138.201554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.201554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.201554 (E_RNA) where: Base-Base interactions energy: -52.105 where: short stacking energy: -46.904 Base-Backbone interact. energy: -0.053 local terms energy: -86.043612 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -148.033826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.033826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.033826 (E_RNA) where: Base-Base interactions energy: -70.412 where: short stacking energy: -45.434 Base-Backbone interact. energy: -0.261 local terms energy: -77.360265 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -10.322 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -122.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.963093 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.602 local terms energy: -77.175759 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -13.138 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: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -562.301147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301147 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.734 local terms energy: -159.708627 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -533.189286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.189286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.189286 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.706 local terms energy: -148.083360 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -470.986086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.986086 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.015 local terms energy: -133.466843 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -386.965333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.965333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.965333 (E_RNA) where: Base-Base interactions energy: -255.520 where: short stacking energy: -116.546 Base-Backbone interact. energy: 0.275 local terms energy: -131.721217 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -378.209591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.209591 (E_RNA) where: Base-Base interactions energy: -252.242 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.677 local terms energy: -125.291409 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -338.101961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.101961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.101961 (E_RNA) where: Base-Base interactions energy: -221.192 where: short stacking energy: -93.918 Base-Backbone interact. energy: -0.939 local terms energy: -115.970939 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -289.761179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.761179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.761179 (E_RNA) where: Base-Base interactions energy: -196.279 where: short stacking energy: -89.148 Base-Backbone interact. energy: 0.850 local terms energy: -94.332619 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -15.957 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: 30 Temperature: 1.250000 Total energy: -152.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.168645 (E_RNA) where: Base-Base interactions energy: -68.763 where: short stacking energy: -51.151 Base-Backbone interact. energy: 0.670 local terms energy: -84.075765 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -4.337 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -129.333905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.333905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.333905 (E_RNA) where: Base-Base interactions energy: -47.090 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.275 local terms energy: -81.969027 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -142.849405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.849405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.849405 (E_RNA) where: Base-Base interactions energy: -60.834 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.727 local terms energy: -81.289074 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -550.798921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798921 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.058 local terms energy: -156.282391 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.394 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -555.167331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167331 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -156.995 Base-Backbone interact. energy: -1.632 local terms energy: -146.546482 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -44.519 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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -472.706800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.706800 (E_RNA) where: Base-Base interactions energy: -329.512 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.904 local terms energy: -142.289920 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -43.162 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -388.406094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.406094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.406094 (E_RNA) where: Base-Base interactions energy: -249.326 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.599 local terms energy: -138.480280 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -400.997262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.997262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.997262 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -115.374 Base-Backbone interact. energy: -2.057 local terms energy: -123.652658 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -327.262185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.262185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.262185 (E_RNA) where: Base-Base interactions energy: -212.722 where: short stacking energy: -93.342 Base-Backbone interact. energy: -0.150 local terms energy: -114.389929 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -289.694011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.694011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694011 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -87.297 Base-Backbone interact. energy: -1.531 local terms energy: -100.165081 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -138.803659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.803659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.803659 (E_RNA) where: Base-Base interactions energy: -55.961 where: short stacking energy: -51.654 Base-Backbone interact. energy: 0.889 local terms energy: -83.732478 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -159.774129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.774129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.774129 (E_RNA) where: Base-Base interactions energy: -83.800 where: short stacking energy: -43.957 Base-Backbone interact. energy: -0.119 local terms energy: -75.855075 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -0.606 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -126.302885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.302885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.302885 (E_RNA) where: Base-Base interactions energy: -45.532 where: short stacking energy: -43.289 Base-Backbone interact. energy: -0.765 local terms energy: -80.004944 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -556.338139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338139 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.298 local terms energy: -158.556250 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -46.697 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: 32 Temperature: 0.950000 Total energy: -543.310846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.310846 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.683 local terms energy: -149.471799 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -471.865266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.865266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.865266 (E_RNA) where: Base-Base interactions energy: -326.765 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.002 local terms energy: -145.098025 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -386.317626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.317626 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -104.305 Base-Backbone interact. energy: 0.309 local terms energy: -127.979526 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -15.891 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -404.507635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.507635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.507635 (E_RNA) where: Base-Base interactions energy: -274.488 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.115 local terms energy: -129.904251 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -303.560467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.560467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.560467 (E_RNA) where: Base-Base interactions energy: -200.943 where: short stacking energy: -77.135 Base-Backbone interact. energy: -2.059 local terms energy: -100.558192 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -307.929326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.929326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.929326 (E_RNA) where: Base-Base interactions energy: -198.124 where: short stacking energy: -86.218 Base-Backbone interact. energy: -1.001 local terms energy: -108.803558 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -151.117142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.117142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.117142 (E_RNA) where: Base-Base interactions energy: -60.608 where: short stacking energy: -55.986 Base-Backbone interact. energy: 1.020 local terms energy: -91.529103 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -130.431515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.431515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.431515 (E_RNA) where: Base-Base interactions energy: -49.885 where: short stacking energy: -36.613 Base-Backbone interact. energy: -0.856 local terms energy: -79.690795 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -2.443 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: 32 Temperature: 1.350000 Total energy: -126.967640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.967640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.967640 (E_RNA) where: Base-Base interactions energy: -48.144 where: short stacking energy: -44.761 Base-Backbone interact. energy: 0.328 local terms energy: -79.152010 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -17.739 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -565.022398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.022398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022398 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.286 local terms energy: -157.772559 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -547.967549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967549 (E_RNA) where: Base-Base interactions energy: -393.755 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.400 local terms energy: -153.812552 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -45.712 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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -460.465244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.465244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.465244 (E_RNA) where: Base-Base interactions energy: -326.464 where: short stacking energy: -128.712 Base-Backbone interact. energy: 0.619 local terms energy: -134.619963 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -378.883989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.883989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.883989 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -108.599 Base-Backbone interact. energy: -1.164 local terms energy: -124.061424 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.531 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -417.917572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.917572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.917572 (E_RNA) where: Base-Base interactions energy: -285.091 where: short stacking energy: -117.081 Base-Backbone interact. energy: -2.305 local terms energy: -130.521393 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -24.009 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -327.974499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.974499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.974499 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -106.047 Base-Backbone interact. energy: -1.463 local terms energy: -112.575876 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -25.446 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: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -349.883802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.883802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.883802 (E_RNA) where: Base-Base interactions energy: -225.648 where: short stacking energy: -95.492 Base-Backbone interact. energy: -1.167 local terms energy: -123.068643 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -149.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.649089 (E_RNA) where: Base-Base interactions energy: -61.014 where: short stacking energy: -36.232 Base-Backbone interact. energy: -0.567 local terms energy: -88.068475 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -137.268726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.268726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.268726 (E_RNA) where: Base-Base interactions energy: -60.528 where: short stacking energy: -44.864 Base-Backbone interact. energy: 5.735 local terms energy: -82.476375 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -147.712355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.712355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.712355 (E_RNA) where: Base-Base interactions energy: -71.601 where: short stacking energy: -40.534 Base-Backbone interact. energy: 0.406 local terms energy: -76.517896 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: 6.929 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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -549.932908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.932908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.932908 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.077 local terms energy: -145.613940 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -46.696 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -548.348404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.348404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.348404 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.169 local terms energy: -151.587011 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -471.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.875080 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.466 local terms energy: -136.455166 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -39.889 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -398.826144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.826144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.826144 (E_RNA) where: Base-Base interactions energy: -263.731 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.045 local terms energy: -135.049879 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -432.743408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.743408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.743408 (E_RNA) where: Base-Base interactions energy: -294.753 where: short stacking energy: -110.677 Base-Backbone interact. energy: -2.092 local terms energy: -135.898975 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -32.207 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -323.534264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.534264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.534264 (E_RNA) where: Base-Base interactions energy: -205.316 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.131 local terms energy: -118.086530 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -327.537313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.537313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.537313 (E_RNA) where: Base-Base interactions energy: -206.806 where: short stacking energy: -89.627 Base-Backbone interact. energy: 0.645 local terms energy: -121.376470 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -30.510 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -156.071118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.071118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.071118 (E_RNA) where: Base-Base interactions energy: -59.731 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.284 local terms energy: -96.055797 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -131.382043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.382043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.382043 (E_RNA) where: Base-Base interactions energy: -60.435 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.485 local terms energy: -70.461605 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: 5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -122.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.366651 (E_RNA) where: Base-Base interactions energy: -58.184 where: short stacking energy: -56.822 Base-Backbone interact. energy: 0.301 local terms energy: -64.484111 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: 0.229 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -541.901222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.901222 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.003 local terms energy: -150.837852 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -45.568 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -548.361473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.361473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361473 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.757 local terms energy: -145.020609 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -484.445792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.445792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.445792 (E_RNA) where: Base-Base interactions energy: -344.457 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.483 local terms energy: -139.505951 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -36.291 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -449.291328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.291328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.291328 (E_RNA) where: Base-Base interactions energy: -314.098 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.759 local terms energy: -134.434106 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -386.666267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.666267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.666267 (E_RNA) where: Base-Base interactions energy: -251.385 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.055 local terms energy: -135.226776 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -319.540093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.540093 (E_RNA) where: Base-Base interactions energy: -206.834 where: short stacking energy: -101.611 Base-Backbone interact. energy: -0.590 local terms energy: -112.116283 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -323.493512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.493512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.493512 (E_RNA) where: Base-Base interactions energy: -215.466 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.162 local terms energy: -107.865511 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -182.599022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.599022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.599022 (E_RNA) where: Base-Base interactions energy: -96.292 where: short stacking energy: -48.006 Base-Backbone interact. energy: -0.500 local terms energy: -85.806872 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: 1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -144.847933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.847933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.847933 (E_RNA) where: Base-Base interactions energy: -51.012 where: short stacking energy: -37.178 Base-Backbone interact. energy: -0.225 local terms energy: -93.611220 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -17.482 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -133.853937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.853937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.853937 (E_RNA) where: Base-Base interactions energy: -46.702 where: short stacking energy: -46.702 Base-Backbone interact. energy: -0.175 local terms energy: -86.976435 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -551.003188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.003188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.003188 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.770 local terms energy: -150.331085 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -534.140433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.140433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140433 (E_RNA) where: Base-Base interactions energy: -399.514 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.145 local terms energy: -134.482143 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -43.502 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -473.858086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.858086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.858086 (E_RNA) where: Base-Base interactions energy: -328.098 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.233 local terms energy: -145.527280 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -453.011466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.011466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.011466 (E_RNA) where: Base-Base interactions energy: -311.979 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.308 local terms energy: -140.724707 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -384.312903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.312903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.312903 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -122.489 Base-Backbone interact. energy: -1.264 local terms energy: -123.800965 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -330.332770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.332770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.332770 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.732 local terms energy: -118.761137 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.868 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: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -322.844831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.844831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.844831 (E_RNA) where: Base-Base interactions energy: -211.808 where: short stacking energy: -87.456 Base-Backbone interact. energy: -1.259 local terms energy: -109.777302 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -20.883 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -197.848637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.848637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.848637 (E_RNA) where: Base-Base interactions energy: -107.381 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.449 local terms energy: -90.018417 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -138.114844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.114844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.114844 (E_RNA) where: Base-Base interactions energy: -50.247 where: short stacking energy: -47.145 Base-Backbone interact. energy: 2.479 local terms energy: -90.346592 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -125.525218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.525218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.525218 (E_RNA) where: Base-Base interactions energy: -53.367 where: short stacking energy: -41.308 Base-Backbone interact. energy: -0.198 local terms energy: -71.960268 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -557.591656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591656 (E_RNA) where: Base-Base interactions energy: -401.712 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.341 local terms energy: -155.538551 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -539.608726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608726 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.235 local terms energy: -152.464113 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -470.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.277003 (E_RNA) where: Base-Base interactions energy: -331.961 where: short stacking energy: -128.562 Base-Backbone interact. energy: -0.965 local terms energy: -137.351145 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -465.829337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.829337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.829337 (E_RNA) where: Base-Base interactions energy: -314.915 where: short stacking energy: -127.434 Base-Backbone interact. energy: -1.784 local terms energy: -149.129825 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -37.521 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -364.399096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.399096 (E_RNA) where: Base-Base interactions energy: -237.468 where: short stacking energy: -101.384 Base-Backbone interact. energy: -2.133 local terms energy: -124.798585 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -33.567 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -327.470405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.470405 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -99.203 Base-Backbone interact. energy: -0.835 local terms energy: -113.110265 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -362.804277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.804277 (E_RNA) where: Base-Base interactions energy: -233.455 where: short stacking energy: -101.892 Base-Backbone interact. energy: -1.966 local terms energy: -127.382742 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -194.572958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.572958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.572958 (E_RNA) where: Base-Base interactions energy: -98.550 where: short stacking energy: -56.086 Base-Backbone interact. energy: -0.456 local terms energy: -95.567480 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -128.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.612783 (E_RNA) where: Base-Base interactions energy: -45.627 where: short stacking energy: -39.787 Base-Backbone interact. energy: 1.310 local terms energy: -84.295126 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -142.354436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354436 (E_RNA) where: Base-Base interactions energy: -49.208 where: short stacking energy: -41.621 Base-Backbone interact. energy: -0.331 local terms energy: -92.815479 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -548.224695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224695 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -156.464 Base-Backbone interact. energy: -1.451 local terms energy: -152.928420 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -547.943473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.943473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943473 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -159.849 Base-Backbone interact. energy: -1.468 local terms energy: -148.197848 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -470.294372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.294372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.294372 (E_RNA) where: Base-Base interactions energy: -334.198 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.040 local terms energy: -136.055939 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -474.552222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.552222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.552222 (E_RNA) where: Base-Base interactions energy: -341.076 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.019 local terms energy: -133.457701 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -337.628596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.628596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.628596 (E_RNA) where: Base-Base interactions energy: -212.077 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.013 local terms energy: -125.537749 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -352.604180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.604180 (E_RNA) where: Base-Base interactions energy: -229.062 where: short stacking energy: -95.988 Base-Backbone interact. energy: -0.110 local terms energy: -123.432448 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -26.446 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -338.179625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.179625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.179625 (E_RNA) where: Base-Base interactions energy: -211.897 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.090 local terms energy: -126.192810 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -200.114947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.114947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.114947 (E_RNA) where: Base-Base interactions energy: -127.186 where: short stacking energy: -54.171 Base-Backbone interact. energy: -0.323 local terms energy: -72.606293 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: 1.223 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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -131.393915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.393915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.393915 (E_RNA) where: Base-Base interactions energy: -48.643 where: short stacking energy: -38.309 Base-Backbone interact. energy: -0.509 local terms energy: -82.242077 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: 1.275 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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -131.294862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.294862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.294862 (E_RNA) where: Base-Base interactions energy: -53.160 where: short stacking energy: -33.714 Base-Backbone interact. energy: -0.617 local terms energy: -77.517131 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.663 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -549.478268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.478268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.478268 (E_RNA) where: Base-Base interactions energy: -397.932 where: short stacking energy: -154.094 Base-Backbone interact. energy: -1.323 local terms energy: -150.223818 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -549.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623592 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.297 local terms energy: -152.746907 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -473.296187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.296187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.296187 (E_RNA) where: Base-Base interactions energy: -323.449 where: short stacking energy: -143.173 Base-Backbone interact. energy: -0.006 local terms energy: -149.841589 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -45.808 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -507.532541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.532541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.532541 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -145.722 Base-Backbone interact. energy: -1.608 local terms energy: -148.321355 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -334.303446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.303446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.303446 (E_RNA) where: Base-Base interactions energy: -206.711 where: short stacking energy: -91.422 Base-Backbone interact. energy: -0.550 local terms energy: -127.042297 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -27.854 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -370.601062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.601062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.601062 (E_RNA) where: Base-Base interactions energy: -257.045 where: short stacking energy: -113.113 Base-Backbone interact. energy: -1.438 local terms energy: -112.118216 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -361.862432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.862432 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.264 local terms energy: -116.016454 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -202.586313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.586313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.586313 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -67.195 Base-Backbone interact. energy: -0.150 local terms energy: -92.579211 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -145.474431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.474431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.474431 (E_RNA) where: Base-Base interactions energy: -53.965 where: short stacking energy: -32.169 Base-Backbone interact. energy: 0.930 local terms energy: -92.440084 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -126.710058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.710058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.710058 (E_RNA) where: Base-Base interactions energy: -48.459 where: short stacking energy: -37.663 Base-Backbone interact. energy: 1.322 local terms energy: -79.573215 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -549.680256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.680256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680256 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.575 local terms energy: -158.338387 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -45.187 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: 40 Temperature: 0.950000 Total energy: -543.675082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.675082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.675082 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -152.157 Base-Backbone interact. energy: -1.147 local terms energy: -150.675139 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -45.643 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -530.630111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.630111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.630111 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.042 local terms energy: -149.663088 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -43.661 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -470.660957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.660957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.660957 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.094 local terms energy: -147.544958 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -379.597696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.597696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.597696 (E_RNA) where: Base-Base interactions energy: -255.140 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.106 local terms energy: -124.351972 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -336.607242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.607242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.607242 (E_RNA) where: Base-Base interactions energy: -220.440 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.016 local terms energy: -116.151112 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -356.320433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.320433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.320433 (E_RNA) where: Base-Base interactions energy: -232.988 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.234 local terms energy: -123.098638 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -30.069 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -201.164508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.164508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.164508 (E_RNA) where: Base-Base interactions energy: -116.415 where: short stacking energy: -60.785 Base-Backbone interact. energy: -0.662 local terms energy: -84.086742 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -14.257 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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -136.099566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.099566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099566 (E_RNA) where: Base-Base interactions energy: -50.625 where: short stacking energy: -43.286 Base-Backbone interact. energy: 0.169 local terms energy: -85.643262 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -139.857577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.857577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.857577 (E_RNA) where: Base-Base interactions energy: -58.704 where: short stacking energy: -32.295 Base-Backbone interact. energy: -0.517 local terms energy: -80.636540 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -549.940217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940217 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -149.904 Base-Backbone interact. energy: -1.616 local terms energy: -158.062152 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -548.287387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.287387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.287387 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -155.924 Base-Backbone interact. energy: -1.488 local terms energy: -148.994662 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -44.598 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -505.998849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.998849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.998849 (E_RNA) where: Base-Base interactions energy: -364.926 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.675 local terms energy: -140.397530 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.203 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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -469.920991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.920991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.920991 (E_RNA) where: Base-Base interactions energy: -340.444 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.435 local terms energy: -129.041664 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -42.313 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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -398.228160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.228160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.228160 (E_RNA) where: Base-Base interactions energy: -272.147 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.094 local terms energy: -125.987313 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.622 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -337.443378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.443378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.443378 (E_RNA) where: Base-Base interactions energy: -216.399 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.178 local terms energy: -120.866364 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -366.632307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.632307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.632307 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.200 local terms energy: -126.325556 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -33.952 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -191.091046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.091046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.091046 (E_RNA) where: Base-Base interactions energy: -92.615 where: short stacking energy: -52.642 Base-Backbone interact. energy: 3.123 local terms energy: -101.599672 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -8.654 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -127.583969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.583969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.583969 (E_RNA) where: Base-Base interactions energy: -60.201 where: short stacking energy: -41.249 Base-Backbone interact. energy: 1.185 local terms energy: -68.568245 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -127.383809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.383809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.383809 (E_RNA) where: Base-Base interactions energy: -51.843 where: short stacking energy: -43.839 Base-Backbone interact. energy: 1.245 local terms energy: -76.785388 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -551.826195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.826195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.826195 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -155.935 Base-Backbone interact. energy: -2.380 local terms energy: -155.997043 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -47.296 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: 42 Temperature: 0.950000 Total energy: -552.734159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.734159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.734159 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -155.814 Base-Backbone interact. energy: -1.413 local terms energy: -153.359959 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -534.936295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.936295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.936295 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -151.952 Base-Backbone interact. energy: -1.071 local terms energy: -144.833692 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -45.604 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -459.545175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.545175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.545175 (E_RNA) where: Base-Base interactions energy: -313.251 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.046 local terms energy: -146.248564 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -38.554 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -412.079998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.079998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.079998 (E_RNA) where: Base-Base interactions energy: -273.427 where: short stacking energy: -118.499 Base-Backbone interact. energy: 0.176 local terms energy: -138.828474 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -37.394 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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -330.485091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.485091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.485091 (E_RNA) where: Base-Base interactions energy: -211.094 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.347 local terms energy: -119.044675 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -27.118 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -384.932277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.932277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.932277 (E_RNA) where: Base-Base interactions energy: -262.633 where: short stacking energy: -106.358 Base-Backbone interact. energy: -0.949 local terms energy: -121.350660 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -21.585 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -197.798099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.798099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.798099 (E_RNA) where: Base-Base interactions energy: -99.528 where: short stacking energy: -49.819 Base-Backbone interact. energy: -0.299 local terms energy: -97.970804 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -9.697 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -124.674837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.674837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.674837 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -30.660 Base-Backbone interact. energy: 0.907 local terms energy: -88.467963 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -130.159613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.159613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.159613 (E_RNA) where: Base-Base interactions energy: -47.095 where: short stacking energy: -46.278 Base-Backbone interact. energy: 0.308 local terms energy: -83.372424 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -548.421977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.421977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421977 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.348 local terms energy: -146.852058 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -547.017858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017858 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -149.508 Base-Backbone interact. energy: -2.341 local terms energy: -147.974647 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -44.406 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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -544.631234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.631234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.631234 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.722 local terms energy: -149.816399 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.470 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: 43 Temperature: 1.050000 Total energy: -469.874739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.874739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.874739 (E_RNA) where: Base-Base interactions energy: -337.899 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.093 local terms energy: -131.883093 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -417.948511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.948511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.948511 (E_RNA) where: Base-Base interactions energy: -283.482 where: short stacking energy: -117.903 Base-Backbone interact. energy: -1.399 local terms energy: -133.067328 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -390.188774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.188774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.188774 (E_RNA) where: Base-Base interactions energy: -267.729 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.247 local terms energy: -122.212447 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -32.572 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: 43 Temperature: 1.200000 Total energy: -318.381570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.381570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.381570 (E_RNA) where: Base-Base interactions energy: -210.676 where: short stacking energy: -95.515 Base-Backbone interact. energy: -0.187 local terms energy: -107.517946 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -204.538609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.538609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.538609 (E_RNA) where: Base-Base interactions energy: -101.049 where: short stacking energy: -61.038 Base-Backbone interact. energy: -0.511 local terms energy: -102.977926 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -15.120 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -189.709311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.709311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.709311 (E_RNA) where: Base-Base interactions energy: -99.151 where: short stacking energy: -60.525 Base-Backbone interact. energy: -0.409 local terms energy: -90.149377 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -13.362 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: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -121.876038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.876038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.876038 (E_RNA) where: Base-Base interactions energy: -35.656 where: short stacking energy: -33.465 Base-Backbone interact. energy: 0.850 local terms energy: -87.070521 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -546.567894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.567894 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.842 local terms energy: -149.833707 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -46.278 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -543.696944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696944 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -153.500 Base-Backbone interact. energy: -1.462 local terms energy: -153.276701 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -44.904 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -545.417253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.417253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.417253 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -154.814 Base-Backbone interact. energy: -1.067 local terms energy: -148.974484 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -466.384478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.384478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.384478 (E_RNA) where: Base-Base interactions energy: -322.523 where: short stacking energy: -132.093 Base-Backbone interact. energy: -0.168 local terms energy: -143.693787 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -422.671167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.671167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671167 (E_RNA) where: Base-Base interactions energy: -278.599 where: short stacking energy: -114.233 Base-Backbone interact. energy: 0.147 local terms energy: -144.219463 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -34.403 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -381.113267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.113267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.113267 (E_RNA) where: Base-Base interactions energy: -255.678 where: short stacking energy: -109.874 Base-Backbone interact. energy: 0.759 local terms energy: -126.194044 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -306.318235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.318235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.318235 (E_RNA) where: Base-Base interactions energy: -195.467 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.014 local terms energy: -110.836862 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -151.441610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.441610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.441610 (E_RNA) where: Base-Base interactions energy: -55.404 where: short stacking energy: -53.365 Base-Backbone interact. energy: -0.166 local terms energy: -95.871444 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -192.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.661829 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.020 local terms energy: -91.911789 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -127.948414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.948414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.948414 (E_RNA) where: Base-Base interactions energy: -45.299 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.727 local terms energy: -81.922524 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: 0.240 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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -541.060321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.060321 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -149.111 Base-Backbone interact. energy: -1.187 local terms energy: -153.180103 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -41.430 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -548.021076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021076 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -148.286 Base-Backbone interact. energy: -2.095 local terms energy: -159.432992 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -540.033616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033616 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.672 local terms energy: -153.494112 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -468.410739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.410739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410739 (E_RNA) where: Base-Base interactions energy: -322.673 where: short stacking energy: -135.553 Base-Backbone interact. energy: 1.138 local terms energy: -146.874898 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -42.038 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: 45 Temperature: 1.100000 Total energy: -446.647258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.647258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.647258 (E_RNA) where: Base-Base interactions energy: -310.497 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.228 local terms energy: -135.921853 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -37.728 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -372.410320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.410320 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -117.056 Base-Backbone interact. energy: -0.662 local terms energy: -126.724858 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -15.612 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -277.337943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.337943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.337943 (E_RNA) where: Base-Base interactions energy: -170.784 where: short stacking energy: -76.410 Base-Backbone interact. energy: -0.153 local terms energy: -106.400877 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -17.952 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -149.015150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.015150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.015150 (E_RNA) where: Base-Base interactions energy: -63.242 where: short stacking energy: -60.580 Base-Backbone interact. energy: -0.274 local terms energy: -85.498833 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -7.374 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -133.064772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.064772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.064772 (E_RNA) where: Base-Base interactions energy: -44.028 where: short stacking energy: -43.898 Base-Backbone interact. energy: -0.461 local terms energy: -88.576263 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -123.877759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.877759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.877759 (E_RNA) where: Base-Base interactions energy: -38.489 where: short stacking energy: -31.531 Base-Backbone interact. energy: -0.333 local terms energy: -85.055131 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -7.252 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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -561.161356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161356 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -159.112 Base-Backbone interact. energy: -1.048 local terms energy: -160.645338 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -538.468727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.468727 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.232 local terms energy: -145.122052 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -545.501555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.501555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.501555 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.345 local terms energy: -152.885458 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.698 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -457.640432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.640432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.640432 (E_RNA) where: Base-Base interactions energy: -322.823 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.557 local terms energy: -134.260292 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -480.639746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.639746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.639746 (E_RNA) where: Base-Base interactions energy: -343.778 where: short stacking energy: -132.492 Base-Backbone interact. energy: 1.629 local terms energy: -138.491012 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -371.561792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.561792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.561792 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -110.552 Base-Backbone interact. energy: 0.812 local terms energy: -113.744343 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -33.507 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -285.991670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.991670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.991670 (E_RNA) where: Base-Base interactions energy: -183.043 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.137 local terms energy: -102.811265 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -17.417 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -153.050823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.050823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.050823 (E_RNA) where: Base-Base interactions energy: -54.871 where: short stacking energy: -46.929 Base-Backbone interact. energy: 1.950 local terms energy: -100.129987 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -14.071 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -147.578599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.578599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.578599 (E_RNA) where: Base-Base interactions energy: -64.489 where: short stacking energy: -64.019 Base-Backbone interact. energy: 0.334 local terms energy: -83.424142 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -129.485717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.485717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.485717 (E_RNA) where: Base-Base interactions energy: -35.525 where: short stacking energy: -32.767 Base-Backbone interact. energy: 0.831 local terms energy: -94.790834 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -564.897320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897320 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -156.571 Base-Backbone interact. energy: -1.573 local terms energy: -162.923219 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -556.818259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.818259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818259 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -159.838 Base-Backbone interact. energy: -1.029 local terms energy: -147.898028 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -533.930535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.930535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.930535 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.592 local terms energy: -148.283570 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -510.876363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.876363 (E_RNA) where: Base-Base interactions energy: -362.929 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.006 local terms energy: -147.940961 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -445.101800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.101800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.101800 (E_RNA) where: Base-Base interactions energy: -312.700 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.175 local terms energy: -132.227240 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -395.086515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.086515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.086515 (E_RNA) where: Base-Base interactions energy: -272.642 where: short stacking energy: -100.117 Base-Backbone interact. energy: 0.029 local terms energy: -122.473233 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -18.732 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -257.843580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.843580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.843580 (E_RNA) where: Base-Base interactions energy: -150.828 where: short stacking energy: -56.701 Base-Backbone interact. energy: -0.258 local terms energy: -106.757557 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -152.939214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.939214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.939214 (E_RNA) where: Base-Base interactions energy: -52.720 where: short stacking energy: -48.242 Base-Backbone interact. energy: -0.331 local terms energy: -99.887982 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -157.139699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.139699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.139699 (E_RNA) where: Base-Base interactions energy: -68.801 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.074 local terms energy: -88.265149 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.658 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -136.496048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.496048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.496048 (E_RNA) where: Base-Base interactions energy: -52.589 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.799 local terms energy: -83.108219 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -558.350289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.350289 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.043 local terms energy: -155.207229 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -46.376 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -552.706705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.706705 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -158.534 Base-Backbone interact. energy: -1.171 local terms energy: -154.839526 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.856 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -537.734575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.734575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.734575 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -149.240 Base-Backbone interact. energy: -1.544 local terms energy: -145.810160 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -538.101989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.101989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.101989 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -156.038 Base-Backbone interact. energy: -1.116 local terms energy: -149.342213 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -43.060 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -394.862776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.862776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.862776 (E_RNA) where: Base-Base interactions energy: -271.841 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.425 local terms energy: -122.596283 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -450.379026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.379026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.379026 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.597 local terms energy: -127.852486 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -308.185989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.185989 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.559 local terms energy: -106.518582 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -24.225 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -148.549491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.549491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.549491 (E_RNA) where: Base-Base interactions energy: -48.220 where: short stacking energy: -42.360 Base-Backbone interact. energy: -0.306 local terms energy: -100.024080 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -135.497861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.497861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.497861 (E_RNA) where: Base-Base interactions energy: -47.972 where: short stacking energy: -47.887 Base-Backbone interact. energy: -1.224 local terms energy: -86.301943 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -116.129294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.129294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.129294 (E_RNA) where: Base-Base interactions energy: -38.879 where: short stacking energy: -39.188 Base-Backbone interact. energy: 0.332 local terms energy: -77.582165 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -14.040 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: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -556.352089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.352089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352089 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -155.842 Base-Backbone interact. energy: -1.479 local terms energy: -153.666468 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.405 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -555.038828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.038828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038828 (E_RNA) where: Base-Base interactions energy: -403.457 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.392 local terms energy: -151.190064 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -46.652 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: 49 Temperature: 1.000000 Total energy: -542.343323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.343323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343323 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -153.717 Base-Backbone interact. energy: -1.533 local terms energy: -155.956175 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -530.752713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.752713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752713 (E_RNA) where: Base-Base interactions energy: -382.481 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.047 local terms energy: -148.224544 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -45.683 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -397.119164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.119164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119164 (E_RNA) where: Base-Base interactions energy: -274.452 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.536 local terms energy: -122.131492 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -448.945125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.945125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.945125 (E_RNA) where: Base-Base interactions energy: -308.697 where: short stacking energy: -134.362 Base-Backbone interact. energy: -0.007 local terms energy: -140.241026 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -41.299 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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -289.346457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.346457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.346457 (E_RNA) where: Base-Base interactions energy: -188.731 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.674 local terms energy: -99.941506 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -138.589386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.589386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.589386 (E_RNA) where: Base-Base interactions energy: -51.501 where: short stacking energy: -42.640 Base-Backbone interact. energy: 1.852 local terms energy: -88.941114 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -6.951 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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -149.026945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.026945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.026945 (E_RNA) where: Base-Base interactions energy: -75.483 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.022 local terms energy: -73.522550 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -3.730 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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -120.642774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.642774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.642774 (E_RNA) where: Base-Base interactions energy: -47.229 where: short stacking energy: -44.238 Base-Backbone interact. energy: -0.305 local terms energy: -73.109066 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -554.428947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428947 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.736 local terms energy: -158.517582 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -555.653630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653630 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.197 local terms energy: -154.808258 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -550.230887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230887 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.068 local terms energy: -152.242318 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -543.596550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.596550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596550 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -149.386 Base-Backbone interact. energy: -1.340 local terms energy: -146.187307 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -44.658 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -449.697022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.697022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.697022 (E_RNA) where: Base-Base interactions energy: -310.613 where: short stacking energy: -127.874 Base-Backbone interact. energy: -0.582 local terms energy: -138.501882 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -38.809 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -368.884864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.884864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.884864 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.853 local terms energy: -118.769110 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.560 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -286.969348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.969348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.969348 (E_RNA) where: Base-Base interactions energy: -188.357 where: short stacking energy: -90.047 Base-Backbone interact. energy: 4.361 local terms energy: -102.973472 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -154.873156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.873156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.873156 (E_RNA) where: Base-Base interactions energy: -54.725 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.198 local terms energy: -99.950865 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -10.558 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -134.152712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.152712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.152712 (E_RNA) where: Base-Base interactions energy: -46.213 where: short stacking energy: -44.474 Base-Backbone interact. energy: 0.166 local terms energy: -88.106058 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.150 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: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -126.960977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.960977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.960977 (E_RNA) where: Base-Base interactions energy: -42.346 where: short stacking energy: -30.273 Base-Backbone interact. energy: -0.538 local terms energy: -84.077313 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: 7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -548.984187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984187 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -152.545 Base-Backbone interact. energy: -1.061 local terms energy: -147.978206 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -545.091545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.091545 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.560 local terms energy: -149.641344 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -556.134490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134490 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -153.687 Base-Backbone interact. energy: -1.636 local terms energy: -156.395618 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -46.563 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -538.204614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.204614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.204614 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.874 local terms energy: -150.227555 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -43.000 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: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -452.935356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.935356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.935356 (E_RNA) where: Base-Base interactions energy: -324.628 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.246 local terms energy: -128.061663 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -380.603138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.603138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.603138 (E_RNA) where: Base-Base interactions energy: -255.644 where: short stacking energy: -107.397 Base-Backbone interact. energy: -0.310 local terms energy: -124.649730 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -339.200264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.200264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.200264 (E_RNA) where: Base-Base interactions energy: -227.396 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.614 local terms energy: -111.189517 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -168.551271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.551271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.551271 (E_RNA) where: Base-Base interactions energy: -81.423 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.364 local terms energy: -86.763614 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -128.448111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.448111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.448111 (E_RNA) where: Base-Base interactions energy: -48.725 where: short stacking energy: -35.797 Base-Backbone interact. energy: -0.366 local terms energy: -79.356651 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: 4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -148.801142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.801142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.801142 (E_RNA) where: Base-Base interactions energy: -68.961 where: short stacking energy: -46.476 Base-Backbone interact. energy: 1.238 local terms energy: -81.078341 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -560.899958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899958 (E_RNA) where: Base-Base interactions energy: -396.902 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.689 local terms energy: -163.308729 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -544.868633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.868633 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.006 local terms energy: -149.353629 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.518 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -539.492787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.492787 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.165 local terms energy: -147.473282 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -536.096286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.096286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.096286 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.002 local terms energy: -139.512740 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -457.693057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.693057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.693057 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -129.546 Base-Backbone interact. energy: -0.146 local terms energy: -139.237933 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -34.131 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: 52 Temperature: 1.150000 Total energy: -370.350046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.350046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.350046 (E_RNA) where: Base-Base interactions energy: -245.072 where: short stacking energy: -100.123 Base-Backbone interact. energy: -0.074 local terms energy: -125.203713 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -18.039 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -341.477734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.477734 (E_RNA) where: Base-Base interactions energy: -229.882 where: short stacking energy: -88.431 Base-Backbone interact. energy: -1.061 local terms energy: -110.534541 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -154.506252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.506252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.506252 (E_RNA) where: Base-Base interactions energy: -74.930 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.046 local terms energy: -79.530632 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -130.930025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.930025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.930025 (E_RNA) where: Base-Base interactions energy: -52.396 where: short stacking energy: -36.631 Base-Backbone interact. energy: 0.619 local terms energy: -79.152854 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: 8.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -130.718380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.718380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.718380 (E_RNA) where: Base-Base interactions energy: -49.938 where: short stacking energy: -38.401 Base-Backbone interact. energy: -1.048 local terms energy: -79.733098 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -554.795655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.795655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.795655 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -155.677 Base-Backbone interact. energy: -1.423 local terms energy: -154.670485 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -47.543 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -548.369453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.369453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.369453 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -153.776 Base-Backbone interact. energy: -1.874 local terms energy: -150.918401 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.747 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -537.592767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592767 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -144.016 Base-Backbone interact. energy: -2.026 local terms energy: -150.347176 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -538.265460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.265460 (E_RNA) where: Base-Base interactions energy: -388.444 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.027 local terms energy: -149.793828 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -46.110 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -444.896288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.896288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.896288 (E_RNA) where: Base-Base interactions energy: -312.053 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.440 local terms energy: -132.402798 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -37.933 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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -383.372203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.372203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.372203 (E_RNA) where: Base-Base interactions energy: -257.864 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.360 local terms energy: -125.148350 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -31.433 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -334.797224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.797224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.797224 (E_RNA) where: Base-Base interactions energy: -227.920 where: short stacking energy: -101.736 Base-Backbone interact. energy: -0.140 local terms energy: -106.737247 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -136.352226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.352226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.352226 (E_RNA) where: Base-Base interactions energy: -57.270 where: short stacking energy: -48.626 Base-Backbone interact. energy: -0.561 local terms energy: -78.521109 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -132.089181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.089181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.089181 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -45.135 Base-Backbone interact. energy: -0.402 local terms energy: -84.266248 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -120.323708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.323708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.323708 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -34.034 Base-Backbone interact. energy: -0.314 local terms energy: -76.744978 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.506 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: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -555.871637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.871637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871637 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -157.874 Base-Backbone interact. energy: -1.073 local terms energy: -155.612029 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.356 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -555.925985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.925985 (E_RNA) where: Base-Base interactions energy: -403.287 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.732 local terms energy: -151.906909 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -46.767 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -537.804533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.804533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804533 (E_RNA) where: Base-Base interactions energy: -383.210 where: short stacking energy: -144.351 Base-Backbone interact. energy: -2.161 local terms energy: -152.433456 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -551.702842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.702842 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -156.570 Base-Backbone interact. energy: -1.414 local terms energy: -142.060089 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.095 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -454.671219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.671219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.671219 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.581 local terms energy: -130.626747 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -34.298 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -391.209198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.209198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.209198 (E_RNA) where: Base-Base interactions energy: -257.042 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.153 local terms energy: -134.013668 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -339.818147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.818147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.818147 (E_RNA) where: Base-Base interactions energy: -218.592 where: short stacking energy: -95.151 Base-Backbone interact. energy: -0.187 local terms energy: -121.039174 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -28.436 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -143.059835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.059835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.059835 (E_RNA) where: Base-Base interactions energy: -63.835 where: short stacking energy: -51.845 Base-Backbone interact. energy: 0.987 local terms energy: -80.211654 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -0.578 tors. eta vs tors. theta energy: -9.267 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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -153.261762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.261762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.261762 (E_RNA) where: Base-Base interactions energy: -53.430 where: short stacking energy: -43.482 Base-Backbone interact. energy: 0.039 local terms energy: -99.871332 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -144.198778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.198778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.198778 (E_RNA) where: Base-Base interactions energy: -79.023 where: short stacking energy: -34.808 Base-Backbone interact. energy: 2.313 local terms energy: -67.488533 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: 3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -554.449468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.449468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449468 (E_RNA) where: Base-Base interactions energy: -400.580 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.004 local terms energy: -153.864922 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -47.047 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -550.449726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449726 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -150.442 Base-Backbone interact. energy: -1.769 local terms energy: -156.968523 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -545.461392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461392 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -149.816 Base-Backbone interact. energy: -1.141 local terms energy: -150.837791 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -531.660045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.660045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660045 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.480 local terms energy: -145.548568 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.277 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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -447.619286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.619286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.619286 (E_RNA) where: Base-Base interactions energy: -320.822 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.020 local terms energy: -126.776866 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -42.411 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -376.336304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.336304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.336304 (E_RNA) where: Base-Base interactions energy: -261.741 where: short stacking energy: -105.521 Base-Backbone interact. energy: -0.408 local terms energy: -114.186791 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -18.934 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -335.486505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.486505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.486505 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -89.722 Base-Backbone interact. energy: -0.150 local terms energy: -102.967849 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -17.812 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -148.132023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.132023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.132023 (E_RNA) where: Base-Base interactions energy: -60.572 where: short stacking energy: -55.255 Base-Backbone interact. energy: -0.372 local terms energy: -87.188061 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -142.189508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.189508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.189508 (E_RNA) where: Base-Base interactions energy: -55.519 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.318 local terms energy: -86.352190 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -131.726468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.726468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.726468 (E_RNA) where: Base-Base interactions energy: -44.439 where: short stacking energy: -42.331 Base-Backbone interact. energy: -0.148 local terms energy: -87.139842 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -558.850129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850129 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -157.723 Base-Backbone interact. energy: -1.076 local terms energy: -158.509893 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -45.586 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -552.530124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530124 (E_RNA) where: Base-Base interactions energy: -392.883 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.478 local terms energy: -159.169500 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -542.353472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353472 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.672 local terms energy: -142.419771 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -541.675337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.675337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.675337 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -146.736 Base-Backbone interact. energy: -1.444 local terms energy: -158.418370 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -46.602 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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -492.728325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.728325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.728325 (E_RNA) where: Base-Base interactions energy: -363.464 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.909 local terms energy: -128.355734 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -374.310425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.310425 (E_RNA) where: Base-Base interactions energy: -248.435 where: short stacking energy: -110.220 Base-Backbone interact. energy: -0.190 local terms energy: -125.685295 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -36.025 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -299.937622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.937622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.937622 (E_RNA) where: Base-Base interactions energy: -192.853 where: short stacking energy: -89.210 Base-Backbone interact. energy: 0.249 local terms energy: -107.333655 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -18.290 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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -140.876798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.876798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.876798 (E_RNA) where: Base-Base interactions energy: -60.830 where: short stacking energy: -53.995 Base-Backbone interact. energy: 4.053 local terms energy: -84.100224 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -132.756050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.756050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.756050 (E_RNA) where: Base-Base interactions energy: -37.409 where: short stacking energy: -33.101 Base-Backbone interact. energy: -0.145 local terms energy: -95.201897 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -127.795649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.795649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.795649 (E_RNA) where: Base-Base interactions energy: -50.522 where: short stacking energy: -44.939 Base-Backbone interact. energy: 4.474 local terms energy: -81.747617 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -561.386972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.386972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386972 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.728 local terms energy: -158.826485 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -552.127108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.127108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.127108 (E_RNA) where: Base-Base interactions energy: -402.397 where: short stacking energy: -152.873 Base-Backbone interact. energy: 0.080 local terms energy: -149.810009 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -540.114266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.114266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.114266 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.260 local terms energy: -149.310170 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -46.163 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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -528.537639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537639 (E_RNA) where: Base-Base interactions energy: -385.149 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.152 local terms energy: -143.236865 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -533.928572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.928572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.928572 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -151.043 Base-Backbone interact. energy: 0.088 local terms energy: -146.583643 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -46.432 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -387.128995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.128995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.128995 (E_RNA) where: Base-Base interactions energy: -265.776 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.332 local terms energy: -121.021141 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -36.819 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: 57 Temperature: 1.200000 Total energy: -288.340998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.340998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.340998 (E_RNA) where: Base-Base interactions energy: -189.926 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.790 local terms energy: -97.625232 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -23.608 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -142.052603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.052603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.052603 (E_RNA) where: Base-Base interactions energy: -64.038 where: short stacking energy: -45.239 Base-Backbone interact. energy: -0.931 local terms energy: -77.083470 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -2.269 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -133.736031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.736031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.736031 (E_RNA) where: Base-Base interactions energy: -52.100 where: short stacking energy: -49.211 Base-Backbone interact. energy: 0.185 local terms energy: -81.821325 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.011 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: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -127.928450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.928450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.928450 (E_RNA) where: Base-Base interactions energy: -56.521 where: short stacking energy: -40.265 Base-Backbone interact. energy: 0.738 local terms energy: -72.146183 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: 5.303 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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -566.050211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050211 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -152.851 Base-Backbone interact. energy: -1.487 local terms energy: -167.530805 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.563 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -548.457767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.457767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457767 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -148.217 Base-Backbone interact. energy: -1.636 local terms energy: -153.013882 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.928 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -534.890975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.890975 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.213 local terms energy: -144.912405 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -43.832 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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -538.255679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.255679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255679 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.227 local terms energy: -155.229155 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -45.327 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -535.495462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.495462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.495462 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.007 local terms energy: -149.980197 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -366.750780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.750780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.750780 (E_RNA) where: Base-Base interactions energy: -236.237 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.450 local terms energy: -130.063352 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.435 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -281.397182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.397182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.397182 (E_RNA) where: Base-Base interactions energy: -176.367 where: short stacking energy: -86.912 Base-Backbone interact. energy: 2.927 local terms energy: -107.957185 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -14.525 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -170.626573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.626573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.626573 (E_RNA) where: Base-Base interactions energy: -85.044 where: short stacking energy: -43.485 Base-Backbone interact. energy: 0.180 local terms energy: -85.762524 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -10.078 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: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -135.934561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.934561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.934561 (E_RNA) where: Base-Base interactions energy: -54.150 where: short stacking energy: -49.921 Base-Backbone interact. energy: 2.285 local terms energy: -84.069371 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -133.694157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.694157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.694157 (E_RNA) where: Base-Base interactions energy: -55.487 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.392 local terms energy: -77.815261 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: 5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -553.928513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.928513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.928513 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.261 local terms energy: -158.621292 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -45.667 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -550.538926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538926 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.397 local terms energy: -150.986510 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -43.146 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -544.044526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.044526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.044526 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.005 local terms energy: -155.942189 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -537.833337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.833337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.833337 (E_RNA) where: Base-Base interactions energy: -384.911 where: short stacking energy: -151.300 Base-Backbone interact. energy: -1.197 local terms energy: -151.724822 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -48.442 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -525.014369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.014369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.014369 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.146 local terms energy: -140.597037 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -43.803 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -360.680877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.680877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.680877 (E_RNA) where: Base-Base interactions energy: -240.352 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.454 local terms energy: -119.874229 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -314.982133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.982133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.982133 (E_RNA) where: Base-Base interactions energy: -201.555 where: short stacking energy: -86.873 Base-Backbone interact. energy: 0.151 local terms energy: -113.577993 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -136.502543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.502543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.502543 (E_RNA) where: Base-Base interactions energy: -52.266 where: short stacking energy: -36.136 Base-Backbone interact. energy: -0.892 local terms energy: -83.343925 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -134.080463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.080463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.080463 (E_RNA) where: Base-Base interactions energy: -49.094 where: short stacking energy: -35.697 Base-Backbone interact. energy: -0.316 local terms energy: -84.669953 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -3.298 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: 59 Temperature: 1.350000 Total energy: -129.380261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.380261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.380261 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -40.611 Base-Backbone interact. energy: 0.228 local terms energy: -82.079501 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -559.808719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.808719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808719 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -160.999 Base-Backbone interact. energy: -1.279 local terms energy: -154.045503 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.230 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -542.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001819 (E_RNA) where: Base-Base interactions energy: -392.743 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.021 local terms energy: -149.237359 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -541.351109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.351109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.351109 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.027 local terms energy: -156.034988 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -549.347853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.347853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347853 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.802 local terms energy: -149.764670 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -45.146 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -530.164795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164795 (E_RNA) where: Base-Base interactions energy: -388.740 where: short stacking energy: -150.064 Base-Backbone interact. energy: -1.995 local terms energy: -139.429607 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -367.509327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.509327 (E_RNA) where: Base-Base interactions energy: -252.924 where: short stacking energy: -99.128 Base-Backbone interact. energy: -0.248 local terms energy: -114.337899 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -317.950711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.950711 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -88.046 Base-Backbone interact. energy: 0.172 local terms energy: -101.544709 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -23.495 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -146.517715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.517715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.517715 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.002 local terms energy: -79.278383 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: 1.046 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -143.315150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.315150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.315150 (E_RNA) where: Base-Base interactions energy: -62.484 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.346 local terms energy: -80.485529 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -7.702 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -138.098442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.098442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.098442 (E_RNA) where: Base-Base interactions energy: -44.524 where: short stacking energy: -35.459 Base-Backbone interact. energy: -0.452 local terms energy: -93.122105 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -553.981866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.981866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.981866 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.727 local terms energy: -157.984686 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -548.291117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.291117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291117 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -152.404 Base-Backbone interact. energy: -1.132 local terms energy: -151.212485 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -47.205 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -542.137322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.137322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137322 (E_RNA) where: Base-Base interactions energy: -383.343 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.234 local terms energy: -158.560202 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -46.399 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -527.879574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.879574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879574 (E_RNA) where: Base-Base interactions energy: -386.137 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.056 local terms energy: -141.687355 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -44.921 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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -530.618151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.618151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.618151 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.507 local terms energy: -150.057616 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -370.032447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.032447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032447 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.990 local terms energy: -124.580003 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -28.572 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: 61 Temperature: 1.200000 Total energy: -301.902985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.902985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.902985 (E_RNA) where: Base-Base interactions energy: -191.674 where: short stacking energy: -80.567 Base-Backbone interact. energy: 0.397 local terms energy: -110.625702 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -19.155 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -151.366992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.366992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.366992 (E_RNA) where: Base-Base interactions energy: -62.454 where: short stacking energy: -33.980 Base-Backbone interact. energy: -0.480 local terms energy: -88.433025 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -148.241697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.241697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.241697 (E_RNA) where: Base-Base interactions energy: -58.577 where: short stacking energy: -56.367 Base-Backbone interact. energy: -0.239 local terms energy: -89.424808 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -142.766494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.766494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.766494 (E_RNA) where: Base-Base interactions energy: -61.669 where: short stacking energy: -31.445 Base-Backbone interact. energy: 1.259 local terms energy: -82.356319 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -20.296 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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -554.714403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.714403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.714403 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -150.423 Base-Backbone interact. energy: -1.272 local terms energy: -158.855047 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -548.663176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663176 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.003 local terms energy: -156.669804 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -549.371133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.371133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371133 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -149.498 Base-Backbone interact. energy: -0.510 local terms energy: -156.272960 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -532.302004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302004 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -144.543 Base-Backbone interact. energy: -1.070 local terms energy: -149.974156 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -534.894604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.894604 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -149.386 Base-Backbone interact. energy: -1.431 local terms energy: -144.786270 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -46.753 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -278.685963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.685963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.685963 (E_RNA) where: Base-Base interactions energy: -178.667 where: short stacking energy: -82.911 Base-Backbone interact. energy: -1.863 local terms energy: -98.155801 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -20.507 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -276.724921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.724921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.724921 (E_RNA) where: Base-Base interactions energy: -166.578 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.356 local terms energy: -109.790066 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -159.977056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.977056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.977056 (E_RNA) where: Base-Base interactions energy: -81.390 where: short stacking energy: -42.023 Base-Backbone interact. energy: 0.713 local terms energy: -79.300064 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -14.732 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -174.506726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.506726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.506726 (E_RNA) where: Base-Base interactions energy: -103.542 where: short stacking energy: -59.406 Base-Backbone interact. energy: -1.671 local terms energy: -69.293130 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -116.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.757650 (E_RNA) where: Base-Base interactions energy: -41.599 where: short stacking energy: -36.433 Base-Backbone interact. energy: -0.817 local terms energy: -74.342104 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: 0.231 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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -559.973254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.973254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973254 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.122 local terms energy: -157.801798 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -547.113611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113611 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.725 local terms energy: -148.713406 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -546.368591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368591 (E_RNA) where: Base-Base interactions energy: -394.497 where: short stacking energy: -149.374 Base-Backbone interact. energy: -1.175 local terms energy: -150.696010 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -539.797769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.797769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797769 (E_RNA) where: Base-Base interactions energy: -390.783 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.639 local terms energy: -148.375865 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -529.770471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770471 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.746 local terms energy: -143.009588 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -317.350914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.350914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.350914 (E_RNA) where: Base-Base interactions energy: -203.429 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.106 local terms energy: -113.816624 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -27.936 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -266.888903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888903 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -76.952 Base-Backbone interact. energy: -2.104 local terms energy: -108.219021 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -234.503515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.503515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.503515 (E_RNA) where: Base-Base interactions energy: -129.289 where: short stacking energy: -62.150 Base-Backbone interact. energy: -0.558 local terms energy: -104.656500 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -151.632902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.632902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.632902 (E_RNA) where: Base-Base interactions energy: -70.825 where: short stacking energy: -62.241 Base-Backbone interact. energy: 2.378 local terms energy: -83.186022 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -14.970 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -117.015590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.015590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.015590 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -36.673 Base-Backbone interact. energy: 1.079 local terms energy: -72.543141 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -559.652658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652658 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.606 local terms energy: -160.837285 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -556.845415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.845415 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -156.513 Base-Backbone interact. energy: -1.303 local terms energy: -155.819711 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.886 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -551.459172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.459172 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.165 local terms energy: -164.676557 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -530.469118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.469118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469118 (E_RNA) where: Base-Base interactions energy: -385.859 where: short stacking energy: -156.017 Base-Backbone interact. energy: -1.968 local terms energy: -142.641347 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -44.834 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -531.198797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.198797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198797 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.914 local terms energy: -140.651252 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -46.625 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -331.433974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.433974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.433974 (E_RNA) where: Base-Base interactions energy: -215.739 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.235 local terms energy: -115.460158 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -251.883164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.883164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.883164 (E_RNA) where: Base-Base interactions energy: -159.733 where: short stacking energy: -80.021 Base-Backbone interact. energy: -0.831 local terms energy: -91.319461 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -16.533 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -244.436205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.436205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.436205 (E_RNA) where: Base-Base interactions energy: -145.932 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.328 local terms energy: -98.175831 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -18.425 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -119.905900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.905900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.905900 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -33.373 Base-Backbone interact. energy: -2.025 local terms energy: -77.887208 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -140.995141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.995141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.995141 (E_RNA) where: Base-Base interactions energy: -56.539 where: short stacking energy: -45.483 Base-Backbone interact. energy: -0.420 local terms energy: -84.036007 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -549.768580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768580 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.555 local terms energy: -156.517320 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -554.171609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171609 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.004 local terms energy: -154.853699 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.027 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -552.295785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295785 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -154.995 Base-Backbone interact. energy: -1.346 local terms energy: -158.780826 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -46.735 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -543.669606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.669606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.669606 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -152.851 Base-Backbone interact. energy: -1.105 local terms energy: -149.444402 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -523.292299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.292299 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.978 local terms energy: -139.312929 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -335.044190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.044190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.044190 (E_RNA) where: Base-Base interactions energy: -214.163 where: short stacking energy: -96.948 Base-Backbone interact. energy: -0.852 local terms energy: -120.028499 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -272.301065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.301065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.301065 (E_RNA) where: Base-Base interactions energy: -173.795 where: short stacking energy: -70.461 Base-Backbone interact. energy: -0.381 local terms energy: -98.125011 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -11.218 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -256.051732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.051732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.051732 (E_RNA) where: Base-Base interactions energy: -154.646 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.525 local terms energy: -100.880383 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -153.764612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.764612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.764612 (E_RNA) where: Base-Base interactions energy: -65.244 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.246 local terms energy: -88.274382 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -123.820345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.820345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.820345 (E_RNA) where: Base-Base interactions energy: -35.661 where: short stacking energy: -31.222 Base-Backbone interact. energy: -0.198 local terms energy: -87.961825 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -10.322 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: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -564.455675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455675 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -156.350 Base-Backbone interact. energy: -1.086 local terms energy: -165.117750 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -550.104438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104438 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -152.636 Base-Backbone interact. energy: -1.131 local terms energy: -157.265617 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -541.301770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.301770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.301770 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.152 local terms energy: -147.382521 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -532.783318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783318 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.688 local terms energy: -147.530170 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -47.667 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.692168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.692168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.692168 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -150.628 Base-Backbone interact. energy: 0.153 local terms energy: -148.620297 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -46.585 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -325.112643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.112643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.112643 (E_RNA) where: Base-Base interactions energy: -209.362 where: short stacking energy: -103.181 Base-Backbone interact. energy: 0.245 local terms energy: -115.995919 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -263.858479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.858479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.858479 (E_RNA) where: Base-Base interactions energy: -151.740 where: short stacking energy: -81.481 Base-Backbone interact. energy: -1.362 local terms energy: -110.756078 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -236.819221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.819221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.819221 (E_RNA) where: Base-Base interactions energy: -136.472 where: short stacking energy: -51.842 Base-Backbone interact. energy: -1.109 local terms energy: -99.238665 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -133.651100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.651100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.651100 (E_RNA) where: Base-Base interactions energy: -38.638 where: short stacking energy: -36.361 Base-Backbone interact. energy: 0.914 local terms energy: -95.927649 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -143.246286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.246286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.246286 (E_RNA) where: Base-Base interactions energy: -53.987 where: short stacking energy: -43.342 Base-Backbone interact. energy: 0.227 local terms energy: -89.485717 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -549.249888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249888 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.437 local terms energy: -150.189157 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -550.910650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.910650 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.265 local terms energy: -151.245018 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -45.207 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: 67 Temperature: 1.000000 Total energy: -541.568573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568573 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -161.482 Base-Backbone interact. energy: -1.289 local terms energy: -145.253980 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -46.806 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -538.358188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.358188 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.001 local terms energy: -142.753342 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -528.774011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.774011 (E_RNA) where: Base-Base interactions energy: -380.240 where: short stacking energy: -145.684 Base-Backbone interact. energy: -1.178 local terms energy: -147.355164 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -43.813 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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -298.409601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.409601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.409601 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -90.137 Base-Backbone interact. energy: 0.469 local terms energy: -108.795329 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -325.777107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.777107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.777107 (E_RNA) where: Base-Base interactions energy: -215.320 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.220 local terms energy: -110.237165 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.966 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -243.503026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.503026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.503026 (E_RNA) where: Base-Base interactions energy: -150.813 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.511 local terms energy: -92.178466 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -143.022321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.022321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.022321 (E_RNA) where: Base-Base interactions energy: -51.177 where: short stacking energy: -50.970 Base-Backbone interact. energy: -3.389 local terms energy: -88.456881 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -1.247 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -141.244377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.244377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.244377 (E_RNA) where: Base-Base interactions energy: -61.184 where: short stacking energy: -43.488 Base-Backbone interact. energy: -0.674 local terms energy: -79.385916 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -554.293488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293488 (E_RNA) where: Base-Base interactions energy: -396.304 where: short stacking energy: -153.804 Base-Backbone interact. energy: 0.762 local terms energy: -158.751192 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.702 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -549.748651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.748651 (E_RNA) where: Base-Base interactions energy: -394.045 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.512 local terms energy: -155.192301 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -535.825206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825206 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -149.743 Base-Backbone interact. energy: 0.413 local terms energy: -143.841805 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -43.050 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: 68 Temperature: 1.050000 Total energy: -532.820787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.820787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820787 (E_RNA) where: Base-Base interactions energy: -379.228 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.037 local terms energy: -153.556166 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -522.521837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521837 (E_RNA) where: Base-Base interactions energy: -377.603 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.001 local terms energy: -144.917680 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -328.755939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.755939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.755939 (E_RNA) where: Base-Base interactions energy: -187.387 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.048 local terms energy: -141.320943 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.364 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: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -297.475621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.475621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.475621 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -72.391 Base-Backbone interact. energy: 1.208 local terms energy: -95.224193 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -279.304204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.304204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.304204 (E_RNA) where: Base-Base interactions energy: -191.345 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.130 local terms energy: -87.828996 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -134.021620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.021620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.021620 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -41.724 Base-Backbone interact. energy: -0.218 local terms energy: -92.079793 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -129.545454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.545454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.545454 (E_RNA) where: Base-Base interactions energy: -47.661 where: short stacking energy: -47.661 Base-Backbone interact. energy: 1.043 local terms energy: -82.927957 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -556.863081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863081 (E_RNA) where: Base-Base interactions energy: -391.871 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.509 local terms energy: -164.483680 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -48.492 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: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -551.960151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960151 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -153.308 Base-Backbone interact. energy: -1.134 local terms energy: -159.448133 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -45.199 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -537.850772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850772 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -154.418 Base-Backbone interact. energy: -1.640 local terms energy: -147.620360 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -537.196081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.196081 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -147.691 Base-Backbone interact. energy: -1.649 local terms energy: -147.779960 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -43.760 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -535.287975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.287975 (E_RNA) where: Base-Base interactions energy: -382.786 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.062 local terms energy: -152.440191 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -351.841062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.841062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.841062 (E_RNA) where: Base-Base interactions energy: -226.104 where: short stacking energy: -96.067 Base-Backbone interact. energy: -1.039 local terms energy: -124.698282 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -285.120385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.120385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.120385 (E_RNA) where: Base-Base interactions energy: -173.122 where: short stacking energy: -77.849 Base-Backbone interact. energy: -2.788 local terms energy: -109.209776 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.810 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: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -241.286368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.286368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.286368 (E_RNA) where: Base-Base interactions energy: -148.642 where: short stacking energy: -69.483 Base-Backbone interact. energy: -0.168 local terms energy: -92.476368 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -132.232570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.232570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.232570 (E_RNA) where: Base-Base interactions energy: -40.008 where: short stacking energy: -35.538 Base-Backbone interact. energy: -0.151 local terms energy: -92.073680 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -119.643969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.643969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.643969 (E_RNA) where: Base-Base interactions energy: -41.735 where: short stacking energy: -38.511 Base-Backbone interact. energy: 1.310 local terms energy: -79.218400 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: 3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -556.696166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696166 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -158.212 Base-Backbone interact. energy: -1.435 local terms energy: -151.705737 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -47.541 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -541.651587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.651587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.651587 (E_RNA) where: Base-Base interactions energy: -384.233 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.003 local terms energy: -157.414950 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.301 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: 70 Temperature: 1.000000 Total energy: -545.267859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.267859 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.601 local terms energy: -147.678354 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.218 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -527.524754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.524754 (E_RNA) where: Base-Base interactions energy: -370.591 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.025 local terms energy: -156.908961 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -45.959 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -537.633866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.633866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633866 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.590 local terms energy: -145.973284 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -383.924061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.924061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.924061 (E_RNA) where: Base-Base interactions energy: -245.022 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.015 local terms energy: -138.887030 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -253.494624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.494624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.494624 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.707 local terms energy: -99.392012 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -257.994245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.994245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.994245 (E_RNA) where: Base-Base interactions energy: -157.212 where: short stacking energy: -68.684 Base-Backbone interact. energy: 0.585 local terms energy: -101.367282 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -151.625865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.625865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.625865 (E_RNA) where: Base-Base interactions energy: -54.087 where: short stacking energy: -48.650 Base-Backbone interact. energy: -1.048 local terms energy: -96.490785 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -149.336851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.336851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.336851 (E_RNA) where: Base-Base interactions energy: -61.245 where: short stacking energy: -40.067 Base-Backbone interact. energy: -0.828 local terms energy: -87.263398 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -559.558956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.558956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558956 (E_RNA) where: Base-Base interactions energy: -399.706 where: short stacking energy: -152.272 Base-Backbone interact. energy: -1.752 local terms energy: -158.100600 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -543.756982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.756982 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.833 local terms energy: -159.079329 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -44.640 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -548.826652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.826652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826652 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -150.315 Base-Backbone interact. energy: -1.923 local terms energy: -151.100603 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -45.626 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -530.343507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.343507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343507 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -141.709 Base-Backbone interact. energy: -1.234 local terms energy: -146.491592 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -524.700403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.700403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.700403 (E_RNA) where: Base-Base interactions energy: -385.782 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.004 local terms energy: -138.914472 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -399.524955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.524955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.524955 (E_RNA) where: Base-Base interactions energy: -279.123 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.418 local terms energy: -119.984514 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -242.610245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.610245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.610245 (E_RNA) where: Base-Base interactions energy: -146.948 where: short stacking energy: -82.167 Base-Backbone interact. energy: -0.136 local terms energy: -95.526841 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -231.926555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.926555 (E_RNA) where: Base-Base interactions energy: -136.975 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.258 local terms energy: -94.693193 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -18.380 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -162.279589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.279589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.279589 (E_RNA) where: Base-Base interactions energy: -71.005 where: short stacking energy: -38.315 Base-Backbone interact. energy: 0.234 local terms energy: -91.507825 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -126.777353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.777353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.777353 (E_RNA) where: Base-Base interactions energy: -59.881 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.350 local terms energy: -66.546392 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -8.963 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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -552.169435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.169435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.169435 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.001 local terms energy: -155.998514 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -548.980282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.980282 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.019 local terms energy: -154.043234 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -541.413032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.413032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.413032 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -151.093 Base-Backbone interact. energy: -1.028 local terms energy: -155.198954 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.550 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -538.060339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.060339 (E_RNA) where: Base-Base interactions energy: -382.247 where: short stacking energy: -149.912 Base-Backbone interact. energy: 0.450 local terms energy: -156.263426 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -528.967640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.967640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967640 (E_RNA) where: Base-Base interactions energy: -385.524 where: short stacking energy: -150.448 Base-Backbone interact. energy: 0.188 local terms energy: -143.631141 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -39.360 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -441.112015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.112015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.112015 (E_RNA) where: Base-Base interactions energy: -309.304 where: short stacking energy: -123.294 Base-Backbone interact. energy: 0.001 local terms energy: -131.808930 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -231.755850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.755850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.755850 (E_RNA) where: Base-Base interactions energy: -134.930 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.343 local terms energy: -96.482574 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -7.171 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: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -252.944693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.944693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.944693 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -80.022 Base-Backbone interact. energy: 1.446 local terms energy: -100.639089 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -143.078738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.078738 (E_RNA) where: Base-Base interactions energy: -51.934 where: short stacking energy: -44.339 Base-Backbone interact. energy: -0.970 local terms energy: -90.174559 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -13.861 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -115.468714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.468714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.468714 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -33.147 Base-Backbone interact. energy: -0.526 local terms energy: -66.054430 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -11.955 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -555.432600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432600 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.045 local terms energy: -164.492775 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -47.245 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -555.027041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.027041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.027041 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.365 local terms energy: -159.203996 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -536.712178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712178 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.002 local terms energy: -150.090215 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -541.039121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.039121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.039121 (E_RNA) where: Base-Base interactions energy: -379.825 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.872 local terms energy: -160.342334 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -535.290128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.290128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.290128 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.310 local terms energy: -153.757759 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -47.450 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: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -451.209587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.209587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.209587 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.004 local terms energy: -127.593906 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -249.620353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.620353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.620353 (E_RNA) where: Base-Base interactions energy: -155.619 where: short stacking energy: -82.172 Base-Backbone interact. energy: 1.446 local terms energy: -95.447774 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -266.598359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.598359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.598359 (E_RNA) where: Base-Base interactions energy: -160.860 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.643 local terms energy: -105.095235 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -148.739343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.739343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.739343 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -57.278 Base-Backbone interact. energy: 2.095 local terms energy: -93.323838 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -124.135964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.135964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.135964 (E_RNA) where: Base-Base interactions energy: -44.775 where: short stacking energy: -44.775 Base-Backbone interact. energy: 1.029 local terms energy: -80.390569 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -2.348 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: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -561.759463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759463 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -162.214 Base-Backbone interact. energy: -1.191 local terms energy: -153.498949 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -45.550 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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -548.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192095 (E_RNA) where: Base-Base interactions energy: -397.751 where: short stacking energy: -152.840 Base-Backbone interact. energy: -1.506 local terms energy: -148.934661 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -540.067391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.067391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.067391 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -151.767 Base-Backbone interact. energy: 0.626 local terms energy: -143.881554 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -43.862 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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -527.346069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.346069 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.002 local terms energy: -144.465594 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -528.976609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.976609 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.019 local terms energy: -150.824054 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -445.839180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.839180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.839180 (E_RNA) where: Base-Base interactions energy: -317.131 where: short stacking energy: -117.693 Base-Backbone interact. energy: -0.247 local terms energy: -128.461277 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -33.272 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -253.381611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.381611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.381611 (E_RNA) where: Base-Base interactions energy: -145.171 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.066 local terms energy: -108.144058 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -252.156553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.156553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.156553 (E_RNA) where: Base-Base interactions energy: -146.106 where: short stacking energy: -65.817 Base-Backbone interact. energy: -0.227 local terms energy: -105.823149 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -149.238556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.238556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.238556 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.246 local terms energy: -85.577416 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -2.275 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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -131.417172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.417172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.417172 (E_RNA) where: Base-Base interactions energy: -41.380 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.170 local terms energy: -89.866750 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -555.756464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756464 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -159.252 Base-Backbone interact. energy: 0.961 local terms energy: -161.192089 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -542.524780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.524780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.524780 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.093 local terms energy: -155.596974 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -542.925200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.925200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925200 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -148.566 Base-Backbone interact. energy: -1.332 local terms energy: -163.894908 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -535.982998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.982998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.982998 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.390 local terms energy: -133.563957 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -526.113704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.113704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113704 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.556 local terms energy: -146.890878 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -46.671 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -447.848744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.848744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.848744 (E_RNA) where: Base-Base interactions energy: -310.917 where: short stacking energy: -128.422 Base-Backbone interact. energy: -0.123 local terms energy: -136.808413 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -39.881 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -270.344083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.344083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.344083 (E_RNA) where: Base-Base interactions energy: -171.289 where: short stacking energy: -79.540 Base-Backbone interact. energy: -0.335 local terms energy: -98.720149 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -15.365 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: 75 Temperature: 1.250000 Total energy: -245.134801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.134801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.134801 (E_RNA) where: Base-Base interactions energy: -161.736 where: short stacking energy: -78.180 Base-Backbone interact. energy: 2.282 local terms energy: -85.680438 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -140.964951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.964951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.964951 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.353 local terms energy: -90.805548 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -14.907 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: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -123.606224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.606224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.606224 (E_RNA) where: Base-Base interactions energy: -40.538 where: short stacking energy: -35.840 Base-Backbone interact. energy: -0.320 local terms energy: -82.748601 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -550.782537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.782537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782537 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.333 local terms energy: -154.318958 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -549.377176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377176 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -158.832 Base-Backbone interact. energy: -1.457 local terms energy: -146.057857 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -543.786761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.786761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.786761 (E_RNA) where: Base-Base interactions energy: -393.042 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.488 local terms energy: -150.256942 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.244 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: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -541.278160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.278160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278160 (E_RNA) where: Base-Base interactions energy: -390.125 where: short stacking energy: -152.295 Base-Backbone interact. energy: -1.241 local terms energy: -149.912062 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.580 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -521.672973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672973 (E_RNA) where: Base-Base interactions energy: -378.567 where: short stacking energy: -147.432 Base-Backbone interact. energy: -1.427 local terms energy: -141.679871 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -445.226798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.226798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.226798 (E_RNA) where: Base-Base interactions energy: -311.546 where: short stacking energy: -132.813 Base-Backbone interact. energy: -0.325 local terms energy: -133.355367 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -37.833 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: 76 Temperature: 1.200000 Total energy: -254.254330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.254330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.254330 (E_RNA) where: Base-Base interactions energy: -154.713 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.886 local terms energy: -98.655029 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -210.309324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.309324 (E_RNA) where: Base-Base interactions energy: -119.707 where: short stacking energy: -60.747 Base-Backbone interact. energy: -1.511 local terms energy: -89.090904 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -133.778535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.778535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.778535 (E_RNA) where: Base-Base interactions energy: -58.223 where: short stacking energy: -33.687 Base-Backbone interact. energy: -0.195 local terms energy: -75.361281 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: 4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -118.979431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.979431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.979431 (E_RNA) where: Base-Base interactions energy: -45.755 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.241 local terms energy: -72.983723 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -549.134008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.134008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.134008 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.049 local terms energy: -151.660531 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -555.056220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056220 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.051 local terms energy: -156.073920 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -544.131774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.131774 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.437 local terms energy: -151.846937 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -536.314333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314333 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.453 local terms energy: -146.404173 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.239 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -532.257867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.257867 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.296 local terms energy: -152.970017 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -439.693991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.693991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.693991 (E_RNA) where: Base-Base interactions energy: -313.713 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.807 local terms energy: -125.174030 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -256.105947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.105947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.105947 (E_RNA) where: Base-Base interactions energy: -153.092 where: short stacking energy: -88.515 Base-Backbone interact. energy: 1.029 local terms energy: -104.042468 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -245.800439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.800439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.800439 (E_RNA) where: Base-Base interactions energy: -151.028 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.162 local terms energy: -94.609730 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -10.491 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -135.549934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.549934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.549934 (E_RNA) where: Base-Base interactions energy: -41.310 where: short stacking energy: -41.206 Base-Backbone interact. energy: -0.145 local terms energy: -94.094130 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -3.962 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: 77 Temperature: 1.350000 Total energy: -115.985058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.985058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.985058 (E_RNA) where: Base-Base interactions energy: -37.959 where: short stacking energy: -34.746 Base-Backbone interact. energy: -0.498 local terms energy: -77.527839 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -550.702996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702996 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.192 local terms energy: -151.182256 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -538.469197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.469197 (E_RNA) where: Base-Base interactions energy: -391.571 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.317 local terms energy: -146.581584 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -543.358101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358101 (E_RNA) where: Base-Base interactions energy: -389.680 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.484 local terms energy: -153.193673 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -532.849003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.849003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849003 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.384 local terms energy: -145.245170 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -530.666869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.666869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666869 (E_RNA) where: Base-Base interactions energy: -377.113 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.369 local terms energy: -153.185252 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.900 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -425.193774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.193774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.193774 (E_RNA) where: Base-Base interactions energy: -295.342 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.014 local terms energy: -129.837863 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -15.970 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: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -246.999617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.999617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.999617 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -70.893 Base-Backbone interact. energy: 0.720 local terms energy: -119.524900 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -237.932392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.932392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.932392 (E_RNA) where: Base-Base interactions energy: -136.499 where: short stacking energy: -60.630 Base-Backbone interact. energy: -0.794 local terms energy: -100.639806 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -125.218345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.218345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.218345 (E_RNA) where: Base-Base interactions energy: -46.359 where: short stacking energy: -36.190 Base-Backbone interact. energy: -0.220 local terms energy: -78.639061 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -12.347 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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -138.383260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.383260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.383260 (E_RNA) where: Base-Base interactions energy: -52.097 where: short stacking energy: -52.097 Base-Backbone interact. energy: -0.270 local terms energy: -86.015693 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -552.081010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.081010 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.781 local terms energy: -150.585285 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -554.405117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.405117 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.258 local terms energy: -154.445162 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -531.672843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.672843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.672843 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.023 local terms energy: -147.728817 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -43.286 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -547.703356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703356 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -157.571 Base-Backbone interact. energy: -2.106 local terms energy: -148.395382 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -524.432136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.432136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.432136 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.049 local terms energy: -141.239171 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -47.274 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: 79 Temperature: 1.150000 Total energy: -444.615141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.615141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.615141 (E_RNA) where: Base-Base interactions energy: -315.315 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.004 local terms energy: -129.295619 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -254.540534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.540534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.540534 (E_RNA) where: Base-Base interactions energy: -142.867 where: short stacking energy: -80.849 Base-Backbone interact. energy: -0.508 local terms energy: -111.165350 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -236.647150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.647150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.647150 (E_RNA) where: Base-Base interactions energy: -135.445 where: short stacking energy: -66.603 Base-Backbone interact. energy: -1.384 local terms energy: -99.818263 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -118.466295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.466295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.466295 (E_RNA) where: Base-Base interactions energy: -49.233 where: short stacking energy: -48.150 Base-Backbone interact. energy: 0.293 local terms energy: -69.526062 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: 5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -131.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.960894 (E_RNA) where: Base-Base interactions energy: -53.488 where: short stacking energy: -41.405 Base-Backbone interact. energy: 0.224 local terms energy: -78.696815 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -564.436719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436719 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -157.171 Base-Backbone interact. energy: -1.208 local terms energy: -157.176434 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -550.230201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230201 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.592 local terms energy: -153.261682 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -45.382 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -547.435616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435616 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.822 local terms energy: -149.441000 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.767 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -530.180122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.180122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180122 (E_RNA) where: Base-Base interactions energy: -382.234 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.694 local terms energy: -147.251311 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -43.253 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -462.339300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.339300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.339300 (E_RNA) where: Base-Base interactions energy: -319.930 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.065 local terms energy: -142.344438 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -519.038198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.038198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.038198 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -138.838 Base-Backbone interact. energy: -0.525 local terms energy: -150.652469 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -45.952 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -249.783117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.783117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.783117 (E_RNA) where: Base-Base interactions energy: -147.392 where: short stacking energy: -81.470 Base-Backbone interact. energy: -0.209 local terms energy: -102.182546 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -13.690 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: 80 Temperature: 1.250000 Total energy: -213.615019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.615019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.615019 (E_RNA) where: Base-Base interactions energy: -116.149 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.197 local terms energy: -97.268891 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -140.003790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.003790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.003790 (E_RNA) where: Base-Base interactions energy: -55.038 where: short stacking energy: -55.038 Base-Backbone interact. energy: -0.260 local terms energy: -84.704999 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -137.102558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.102558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.102558 (E_RNA) where: Base-Base interactions energy: -53.529 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.339 local terms energy: -83.234509 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -555.882286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.882286 (E_RNA) where: Base-Base interactions energy: -403.268 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.612 local terms energy: -152.002848 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.452 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -558.574902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.574902 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -156.065 Base-Backbone interact. energy: -1.264 local terms energy: -160.228904 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.079 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -540.031365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.031365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.031365 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -152.106 Base-Backbone interact. energy: -1.417 local terms energy: -150.032021 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -525.167618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.167618 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.471 local terms energy: -134.604293 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -455.176910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.176910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.176910 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -129.712 Base-Backbone interact. energy: -0.017 local terms energy: -128.924307 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -521.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441136 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.602 local terms energy: -147.969856 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -44.895 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -247.883330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.883330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.883330 (E_RNA) where: Base-Base interactions energy: -136.461 where: short stacking energy: -62.026 Base-Backbone interact. energy: -0.236 local terms energy: -111.186171 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -17.737 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -216.329262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.329262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.329262 (E_RNA) where: Base-Base interactions energy: -115.795 where: short stacking energy: -65.504 Base-Backbone interact. energy: 0.085 local terms energy: -100.619209 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -146.299647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.299647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.299647 (E_RNA) where: Base-Base interactions energy: -55.451 where: short stacking energy: -55.451 Base-Backbone interact. energy: -0.155 local terms energy: -90.693196 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -124.809025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.809025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.809025 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -36.107 Base-Backbone interact. energy: -1.172 local terms energy: -75.065756 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -0.826 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: 82 Temperature: 0.900000 Total energy: -552.005963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.005963 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.025 local terms energy: -155.542591 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -548.806239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806239 (E_RNA) where: Base-Base interactions energy: -395.013 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.787 local terms energy: -153.006334 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -534.037366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037366 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -150.925 Base-Backbone interact. energy: -1.132 local terms energy: -147.228460 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -533.181302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.181302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.181302 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.208 local terms energy: -140.479732 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -44.829 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -528.235356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235356 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -143.212 Base-Backbone interact. energy: -0.019 local terms energy: -150.641998 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -44.675 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -436.454295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.454295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.454295 (E_RNA) where: Base-Base interactions energy: -315.702 where: short stacking energy: -121.043 Base-Backbone interact. energy: -0.291 local terms energy: -120.460971 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -256.687809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.687809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.687809 (E_RNA) where: Base-Base interactions energy: -151.217 where: short stacking energy: -77.043 Base-Backbone interact. energy: -0.136 local terms energy: -105.334461 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -186.305300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.305300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.305300 (E_RNA) where: Base-Base interactions energy: -99.714 where: short stacking energy: -59.040 Base-Backbone interact. energy: -0.499 local terms energy: -86.092792 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -136.260017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.260017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.260017 (E_RNA) where: Base-Base interactions energy: -47.746 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.092 local terms energy: -88.421962 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -125.567912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.567912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.567912 (E_RNA) where: Base-Base interactions energy: -52.861 where: short stacking energy: -32.507 Base-Backbone interact. energy: 1.149 local terms energy: -73.855817 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: 4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -553.706115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706115 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -155.998 Base-Backbone interact. energy: -1.114 local terms energy: -154.709635 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -546.454307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.454307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454307 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -155.173 Base-Backbone interact. energy: -1.165 local terms energy: -149.179664 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -546.875137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875137 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -155.194 Base-Backbone interact. energy: 0.334 local terms energy: -146.961280 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -540.652689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652689 (E_RNA) where: Base-Base interactions energy: -389.998 where: short stacking energy: -157.707 Base-Backbone interact. energy: -1.094 local terms energy: -149.560755 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -531.800093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.800093 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.759 local terms energy: -136.016189 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -454.804404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.804404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.804404 (E_RNA) where: Base-Base interactions energy: -325.580 where: short stacking energy: -128.177 Base-Backbone interact. energy: -0.036 local terms energy: -129.188598 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -254.375405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.375405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.375405 (E_RNA) where: Base-Base interactions energy: -150.897 where: short stacking energy: -77.636 Base-Backbone interact. energy: -1.062 local terms energy: -102.416762 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -14.484 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -188.422924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.422924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.422924 (E_RNA) where: Base-Base interactions energy: -100.676 where: short stacking energy: -48.573 Base-Backbone interact. energy: -0.491 local terms energy: -87.256117 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -142.756507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.756507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.756507 (E_RNA) where: Base-Base interactions energy: -53.727 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.222 local terms energy: -88.807654 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -0.426 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -126.717693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.717693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.717693 (E_RNA) where: Base-Base interactions energy: -54.719 where: short stacking energy: -31.669 Base-Backbone interact. energy: -1.277 local terms energy: -70.721497 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: 1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -551.538381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538381 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.880 local terms energy: -148.689036 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.490 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: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -541.676330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676330 (E_RNA) where: Base-Base interactions energy: -388.748 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.842 local terms energy: -152.085888 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -551.795569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795569 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.644 local terms energy: -149.064066 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -46.370 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -538.760385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.760385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.760385 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -146.042 Base-Backbone interact. energy: -1.905 local terms energy: -156.430869 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -527.332343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.332343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.332343 (E_RNA) where: Base-Base interactions energy: -386.722 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.318 local terms energy: -140.292309 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -469.041484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.041484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.041484 (E_RNA) where: Base-Base interactions energy: -325.077 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.004 local terms energy: -143.959775 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -36.900 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -267.023943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.023943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.023943 (E_RNA) where: Base-Base interactions energy: -160.908 where: short stacking energy: -83.183 Base-Backbone interact. energy: 0.306 local terms energy: -106.422064 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -154.362073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.362073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.362073 (E_RNA) where: Base-Base interactions energy: -73.472 where: short stacking energy: -63.936 Base-Backbone interact. energy: -0.239 local terms energy: -80.651153 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -131.595807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.595807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.595807 (E_RNA) where: Base-Base interactions energy: -57.767 where: short stacking energy: -36.892 Base-Backbone interact. energy: -0.151 local terms energy: -73.678656 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -120.228094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.228094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.228094 (E_RNA) where: Base-Base interactions energy: -39.490 where: short stacking energy: -39.587 Base-Backbone interact. energy: -0.420 local terms energy: -80.318389 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -557.284217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284217 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -161.689 Base-Backbone interact. energy: -1.996 local terms energy: -156.050477 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.170 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -550.496459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496459 (E_RNA) where: Base-Base interactions energy: -395.648 where: short stacking energy: -151.107 Base-Backbone interact. energy: -1.899 local terms energy: -152.950043 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -533.645627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.645627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.645627 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -154.922 Base-Backbone interact. energy: -1.454 local terms energy: -145.693691 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.029 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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -541.506678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.506678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.506678 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -149.624 Base-Backbone interact. energy: -1.136 local terms energy: -150.247536 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -44.713 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -537.494130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494130 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.032 local terms energy: -145.006497 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -47.113 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: 85 Temperature: 1.150000 Total energy: -466.488361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.488361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.488361 (E_RNA) where: Base-Base interactions energy: -314.207 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.346 local terms energy: -151.935837 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -236.981784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.981784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.981784 (E_RNA) where: Base-Base interactions energy: -141.886 where: short stacking energy: -57.524 Base-Backbone interact. energy: -1.010 local terms energy: -94.085543 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -145.306048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.306048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.306048 (E_RNA) where: Base-Base interactions energy: -55.050 where: short stacking energy: -50.116 Base-Backbone interact. energy: -0.494 local terms energy: -89.761611 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -2.071 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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -137.267305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.267305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.267305 (E_RNA) where: Base-Base interactions energy: -42.340 where: short stacking energy: -42.170 Base-Backbone interact. energy: -0.217 local terms energy: -94.710300 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -131.812090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.812090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.812090 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -39.176 Base-Backbone interact. energy: -0.406 local terms energy: -84.697822 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -559.183524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.183524 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.002 local terms energy: -157.876437 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -552.491730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.491730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.491730 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -151.164 Base-Backbone interact. energy: -1.503 local terms energy: -154.732249 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.440 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -547.832730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832730 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -151.588 Base-Backbone interact. energy: -1.300 local terms energy: -150.595822 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -46.244 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -538.342148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.342148 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.517 local terms energy: -147.625878 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -536.438176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.438176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.438176 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -143.802 Base-Backbone interact. energy: -1.071 local terms energy: -151.688756 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -45.149 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -439.237669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.237669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.237669 (E_RNA) where: Base-Base interactions energy: -308.828 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.132 local terms energy: -130.277297 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -245.813076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.813076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.813076 (E_RNA) where: Base-Base interactions energy: -135.488 where: short stacking energy: -72.283 Base-Backbone interact. energy: 0.584 local terms energy: -110.908990 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -139.667363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.667363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.667363 (E_RNA) where: Base-Base interactions energy: -46.852 where: short stacking energy: -46.181 Base-Backbone interact. energy: 1.539 local terms energy: -94.355062 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -6.065 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -134.750563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.750563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.750563 (E_RNA) where: Base-Base interactions energy: -59.103 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.023 local terms energy: -75.623856 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -130.459862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.459862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.459862 (E_RNA) where: Base-Base interactions energy: -45.964 where: short stacking energy: -42.384 Base-Backbone interact. energy: 1.925 local terms energy: -86.420439 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -563.556827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556827 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -162.944 Base-Backbone interact. energy: -2.006 local terms energy: -152.465517 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.469 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -545.213289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.213289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213289 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -156.323 Base-Backbone interact. energy: -1.037 local terms energy: -148.112445 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -45.561 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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -556.399336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399336 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -159.314 Base-Backbone interact. energy: -1.705 local terms energy: -150.929021 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.333 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -538.601421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.601421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.601421 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -148.081 Base-Backbone interact. energy: -1.460 local terms energy: -148.198302 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.901 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: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -529.975362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.975362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975362 (E_RNA) where: Base-Base interactions energy: -386.489 where: short stacking energy: -147.883 Base-Backbone interact. energy: 0.661 local terms energy: -144.147922 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -453.027582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.027582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.027582 (E_RNA) where: Base-Base interactions energy: -314.598 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.023 local terms energy: -138.406453 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -37.462 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -232.862012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.862012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.862012 (E_RNA) where: Base-Base interactions energy: -136.426 where: short stacking energy: -67.746 Base-Backbone interact. energy: -0.199 local terms energy: -96.237286 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -134.860566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.860566 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.734 local terms energy: -79.193840 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -139.840151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.840151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.840151 (E_RNA) where: Base-Base interactions energy: -68.554 where: short stacking energy: -51.239 Base-Backbone interact. energy: -0.818 local terms energy: -70.467428 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -1.389 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -116.002130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.002130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.002130 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -31.452 Base-Backbone interact. energy: 2.286 local terms energy: -82.993359 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: 0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -560.164678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.164678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164678 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -153.354 Base-Backbone interact. energy: -1.073 local terms energy: -159.715730 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -549.846444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.846444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846444 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.673 local terms energy: -157.360120 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -553.933246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933246 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -155.649 Base-Backbone interact. energy: -1.276 local terms energy: -155.876062 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -47.601 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: 88 Temperature: 1.050000 Total energy: -538.338379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.338379 (E_RNA) where: Base-Base interactions energy: -387.279 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.245 local terms energy: -150.814803 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -528.142589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.142589 (E_RNA) where: Base-Base interactions energy: -388.197 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.174 local terms energy: -139.770995 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -447.731033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.731033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.731033 (E_RNA) where: Base-Base interactions energy: -311.628 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.193 local terms energy: -135.910602 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -37.735 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: 88 Temperature: 1.200000 Total energy: -221.775492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.775492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.775492 (E_RNA) where: Base-Base interactions energy: -130.632 where: short stacking energy: -62.062 Base-Backbone interact. energy: 1.081 local terms energy: -92.224923 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -151.625383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.625383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.625383 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -36.525 Base-Backbone interact. energy: 0.248 local terms energy: -92.525901 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: 4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -130.136336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.136336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.136336 (E_RNA) where: Base-Base interactions energy: -38.266 where: short stacking energy: -37.760 Base-Backbone interact. energy: -0.140 local terms energy: -91.729750 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -15.165 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: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -122.417460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.417460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.417460 (E_RNA) where: Base-Base interactions energy: -51.191 where: short stacking energy: -31.730 Base-Backbone interact. energy: 1.153 local terms energy: -72.379334 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: 2.772 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -550.213379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213379 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -152.682 Base-Backbone interact. energy: -2.082 local terms energy: -152.002509 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -549.429707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429707 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.279 local terms energy: -157.566182 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.056 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -541.665192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.665192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665192 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.366 local terms energy: -154.112179 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -546.277505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.277505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277505 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -154.668 Base-Backbone interact. energy: -1.202 local terms energy: -152.599808 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -46.209 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -519.541410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.541410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541410 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.001 local terms energy: -134.897229 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -455.123483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.123483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.123483 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -122.692 Base-Backbone interact. energy: -0.490 local terms energy: -130.767958 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -29.670 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -230.887596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.887596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.887596 (E_RNA) where: Base-Base interactions energy: -123.261 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.092 local terms energy: -107.535322 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -187.314880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.314880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.314880 (E_RNA) where: Base-Base interactions energy: -102.589 where: short stacking energy: -54.819 Base-Backbone interact. energy: -0.817 local terms energy: -83.909328 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -3.879 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: 89 Temperature: 1.300000 Total energy: -130.702984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.702984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.702984 (E_RNA) where: Base-Base interactions energy: -57.363 where: short stacking energy: -45.492 Base-Backbone interact. energy: -0.783 local terms energy: -72.556853 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -124.284561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.284561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.284561 (E_RNA) where: Base-Base interactions energy: -48.981 where: short stacking energy: -48.981 Base-Backbone interact. energy: -0.029 local terms energy: -75.274323 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -551.929945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.929945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929945 (E_RNA) where: Base-Base interactions energy: -389.976 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.053 local terms energy: -161.900287 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.217 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -552.246348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246348 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -146.355 Base-Backbone interact. energy: -1.314 local terms energy: -164.761923 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -545.609831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.609831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609831 (E_RNA) where: Base-Base interactions energy: -388.674 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.213 local terms energy: -156.722406 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -532.081666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.081666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.081666 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -149.489 Base-Backbone interact. energy: -1.680 local terms energy: -144.685741 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -537.856438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.856438 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.297 local terms energy: -147.695681 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -445.967633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.967633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.967633 (E_RNA) where: Base-Base interactions energy: -314.573 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.011 local terms energy: -131.384166 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -159.855987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.855987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.855987 (E_RNA) where: Base-Base interactions energy: -58.692 where: short stacking energy: -58.692 Base-Backbone interact. energy: -0.354 local terms energy: -100.809851 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -146.286456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.286456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.286456 (E_RNA) where: Base-Base interactions energy: -57.168 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.406 local terms energy: -88.712516 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -138.241349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.241349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.241349 (E_RNA) where: Base-Base interactions energy: -56.624 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.488 local terms energy: -81.129524 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: 5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -124.612091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.612091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.612091 (E_RNA) where: Base-Base interactions energy: -46.094 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.438 local terms energy: -78.080191 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -554.478873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478873 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.802 local terms energy: -151.985547 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -550.072858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.072858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.072858 (E_RNA) where: Base-Base interactions energy: -393.792 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.126 local terms energy: -156.154810 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -540.752689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.752689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.752689 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.023 local terms energy: -150.302371 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -537.688156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.688156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.688156 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -146.677 Base-Backbone interact. energy: -1.519 local terms energy: -148.030870 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -533.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230178 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -151.416 Base-Backbone interact. energy: 0.955 local terms energy: -143.096845 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -46.473 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -450.544968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.544968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.544968 (E_RNA) where: Base-Base interactions energy: -303.969 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.015 local terms energy: -146.560088 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -158.413610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.413610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.413610 (E_RNA) where: Base-Base interactions energy: -57.026 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.156 local terms energy: -101.230963 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -171.054286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.054286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.054286 (E_RNA) where: Base-Base interactions energy: -71.824 where: short stacking energy: -57.855 Base-Backbone interact. energy: -1.917 local terms energy: -97.313650 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -11.726 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -128.533117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.533117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.533117 (E_RNA) where: Base-Base interactions energy: -59.226 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.249 local terms energy: -69.057850 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -128.809118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.809118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.809118 (E_RNA) where: Base-Base interactions energy: -59.170 where: short stacking energy: -50.045 Base-Backbone interact. energy: 1.082 local terms energy: -70.721531 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -1.332 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -547.117570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117570 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.336 local terms energy: -151.629641 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -550.611777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611777 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -155.234 Base-Backbone interact. energy: -1.115 local terms energy: -154.139895 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -542.999847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.999847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.999847 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.105 local terms energy: -148.142716 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -536.699127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.699127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.699127 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.804 local terms energy: -142.016340 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -44.396 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -530.357733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.357733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.357733 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.590 local terms energy: -141.631382 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -44.251 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -446.627809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.627809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.627809 (E_RNA) where: Base-Base interactions energy: -305.937 where: short stacking energy: -128.698 Base-Backbone interact. energy: -0.152 local terms energy: -140.538535 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -201.685187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.685187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.685187 (E_RNA) where: Base-Base interactions energy: -110.685 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.182 local terms energy: -90.817735 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -11.870 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -158.052164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.052164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.052164 (E_RNA) where: Base-Base interactions energy: -70.848 where: short stacking energy: -56.591 Base-Backbone interact. energy: -0.018 local terms energy: -87.185517 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -10.837 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -122.287826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.287826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.287826 (E_RNA) where: Base-Base interactions energy: -27.409 where: short stacking energy: -23.059 Base-Backbone interact. energy: -0.409 local terms energy: -94.470133 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -133.435293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.435293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.435293 (E_RNA) where: Base-Base interactions energy: -54.485 where: short stacking energy: -40.509 Base-Backbone interact. energy: 0.018 local terms energy: -78.968849 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: 0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -549.803401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.803401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803401 (E_RNA) where: Base-Base interactions energy: -394.758 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.009 local terms energy: -155.036904 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -45.478 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -554.765318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.765318 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -158.497 Base-Backbone interact. energy: -1.462 local terms energy: -156.184620 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -46.309 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -539.237806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.237806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.237806 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.610 local terms energy: -149.125520 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.762 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: 93 Temperature: 1.050000 Total energy: -542.453928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.453928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.453928 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -149.734 Base-Backbone interact. energy: -1.168 local terms energy: -153.967966 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -47.320 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -529.466388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.466388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466388 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.931 local terms energy: -143.912351 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -489.105214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.105214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.105214 (E_RNA) where: Base-Base interactions energy: -345.076 where: short stacking energy: -134.284 Base-Backbone interact. energy: -0.252 local terms energy: -143.777271 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -41.287 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: 93 Temperature: 1.200000 Total energy: -222.770788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.770788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.770788 (E_RNA) where: Base-Base interactions energy: -108.310 where: short stacking energy: -64.126 Base-Backbone interact. energy: -0.100 local terms energy: -114.360790 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -144.386421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.386421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.386421 (E_RNA) where: Base-Base interactions energy: -59.497 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.112 local terms energy: -84.777479 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -177.250348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.250348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.250348 (E_RNA) where: Base-Base interactions energy: -88.547 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.254 local terms energy: -88.449364 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -122.680598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.680598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.680598 (E_RNA) where: Base-Base interactions energy: -56.859 where: short stacking energy: -31.794 Base-Backbone interact. energy: 1.795 local terms energy: -67.615994 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: 2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -546.666832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666832 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -151.365 Base-Backbone interact. energy: 0.557 local terms energy: -158.925864 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -544.184317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.184317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.184317 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -155.163 Base-Backbone interact. energy: -1.234 local terms energy: -143.334987 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -545.014459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.014459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014459 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -153.939 Base-Backbone interact. energy: -1.605 local terms energy: -144.453858 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -534.162964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.162964 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.583 local terms energy: -152.584193 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -531.300341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300341 (E_RNA) where: Base-Base interactions energy: -387.480 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.353 local terms energy: -143.467132 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -42.397 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: 94 Temperature: 1.150000 Total energy: -521.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.940935 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.281 local terms energy: -137.142694 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -219.437577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.437577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.437577 (E_RNA) where: Base-Base interactions energy: -122.048 where: short stacking energy: -60.452 Base-Backbone interact. energy: -0.312 local terms energy: -97.078060 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -11.558 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -164.864377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.864377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.864377 (E_RNA) where: Base-Base interactions energy: -82.902 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.097 local terms energy: -81.864950 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -180.560925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.560925 (E_RNA) where: Base-Base interactions energy: -103.675 where: short stacking energy: -51.223 Base-Backbone interact. energy: -0.650 local terms energy: -76.235272 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -11.299 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: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -131.753478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.753478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.753478 (E_RNA) where: Base-Base interactions energy: -42.877 where: short stacking energy: -39.167 Base-Backbone interact. energy: 0.167 local terms energy: -89.043934 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -7.363 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -544.626892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.626892 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.239 local terms energy: -152.485426 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -550.428993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.428993 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -159.846 Base-Backbone interact. energy: -1.026 local terms energy: -141.722741 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -544.610502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.610502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.610502 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -150.524 Base-Backbone interact. energy: -1.274 local terms energy: -156.089344 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.069 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -542.343346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.343346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343346 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.381 local terms energy: -142.122807 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -534.776899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.776899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.776899 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.600 local terms energy: -142.009802 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -44.180 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -521.962368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.962368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.962368 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.509 local terms energy: -149.892584 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -42.008 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: 95 Temperature: 1.200000 Total energy: -234.758193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.758193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.758193 (E_RNA) where: Base-Base interactions energy: -146.534 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.085 local terms energy: -88.139808 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -173.892555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.892555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.892555 (E_RNA) where: Base-Base interactions energy: -81.709 where: short stacking energy: -53.462 Base-Backbone interact. energy: 0.102 local terms energy: -92.286248 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -129.403715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.403715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.403715 (E_RNA) where: Base-Base interactions energy: -39.898 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.302 local terms energy: -89.203828 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -141.017118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.017118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.017118 (E_RNA) where: Base-Base interactions energy: -57.667 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.712 local terms energy: -82.638877 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -551.769087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769087 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.480 local terms energy: -152.264461 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.068 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -556.820892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.820892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820892 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -155.369 Base-Backbone interact. energy: -1.039 local terms energy: -160.448840 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -541.649792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649792 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -150.911 Base-Backbone interact. energy: -1.138 local terms energy: -144.484474 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.261 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -528.272042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.272042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272042 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.014 local terms energy: -147.064745 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -47.885 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -521.175342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.175342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.175342 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.140 local terms energy: -144.612375 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -43.658 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -533.817604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.817604 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.019 local terms energy: -150.118449 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -262.324821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.324821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.324821 (E_RNA) where: Base-Base interactions energy: -155.039 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.688 local terms energy: -106.597816 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -175.527292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.527292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.527292 (E_RNA) where: Base-Base interactions energy: -93.118 where: short stacking energy: -56.157 Base-Backbone interact. energy: -1.422 local terms energy: -80.987109 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -142.171177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.171177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.171177 (E_RNA) where: Base-Base interactions energy: -56.405 where: short stacking energy: -46.303 Base-Backbone interact. energy: -0.216 local terms energy: -85.550362 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -127.366086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.366086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.366086 (E_RNA) where: Base-Base interactions energy: -53.844 where: short stacking energy: -26.155 Base-Backbone interact. energy: -0.638 local terms energy: -72.884264 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: 5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -545.885032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.885032 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.111 local terms energy: -151.819398 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -556.476491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476491 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -150.531 Base-Backbone interact. energy: -1.495 local terms energy: -164.678951 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -553.649221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.649221 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.270 local terms energy: -160.259677 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -542.071475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.071475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071475 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.241 local terms energy: -151.442287 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.860 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -523.204726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.204726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.204726 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.741 local terms energy: -143.252691 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -531.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405653 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.001 local terms energy: -148.681549 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -221.095830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.095830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.095830 (E_RNA) where: Base-Base interactions energy: -128.246 where: short stacking energy: -68.737 Base-Backbone interact. energy: 0.324 local terms energy: -93.174461 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -194.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.373200 (E_RNA) where: Base-Base interactions energy: -105.455 where: short stacking energy: -43.407 Base-Backbone interact. energy: -0.346 local terms energy: -88.572658 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -8.110 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: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -137.739603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.739603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.739603 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -43.266 Base-Backbone interact. energy: -0.833 local terms energy: -87.098538 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -130.766561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.766561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.766561 (E_RNA) where: Base-Base interactions energy: -54.522 where: short stacking energy: -47.378 Base-Backbone interact. energy: 0.921 local terms energy: -77.164971 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -559.867671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.867671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.867671 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -155.978 Base-Backbone interact. energy: -1.525 local terms energy: -161.331639 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -548.217716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.217716 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -154.339 Base-Backbone interact. energy: -1.075 local terms energy: -141.708430 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -541.943707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943707 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.639 local terms energy: -155.561769 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -542.710259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.710259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710259 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.861 local terms energy: -152.796069 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -529.329579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.329579 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -150.604 Base-Backbone interact. energy: -2.725 local terms energy: -152.693421 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -518.086245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086245 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.662 local terms energy: -145.561635 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -220.623115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.623115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.623115 (E_RNA) where: Base-Base interactions energy: -118.625 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.415 local terms energy: -101.582783 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -5.444 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -229.124236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.124236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.124236 (E_RNA) where: Base-Base interactions energy: -139.292 where: short stacking energy: -72.667 Base-Backbone interact. energy: 0.482 local terms energy: -90.314079 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -7.266 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -132.527227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.527227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.527227 (E_RNA) where: Base-Base interactions energy: -58.739 where: short stacking energy: -38.094 Base-Backbone interact. energy: 0.848 local terms energy: -74.637138 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: 0.670 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: 98 Temperature: 1.350000 Total energy: -122.634799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.634799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.634799 (E_RNA) where: Base-Base interactions energy: -40.394 where: short stacking energy: -22.584 Base-Backbone interact. energy: -0.405 local terms energy: -81.835552 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: 5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -560.918278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918278 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.203 local terms energy: -155.618175 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -543.093940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093940 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.070 local terms energy: -147.999020 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -47.130 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -555.705399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.705399 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.994 local terms energy: -153.913673 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -44.685 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -534.643054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.643054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.643054 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.191 local terms energy: -149.580437 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -44.344 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -541.825223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.825223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.825223 (E_RNA) where: Base-Base interactions energy: -397.418 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.558 local terms energy: -143.848907 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -519.172447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.172447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.172447 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.798 local terms energy: -142.333992 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -41.885 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -216.418615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.418615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.418615 (E_RNA) where: Base-Base interactions energy: -127.198 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.713 local terms energy: -88.507741 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -15.699 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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -195.871458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871458 (E_RNA) where: Base-Base interactions energy: -111.948 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.619 local terms energy: -83.304667 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -7.819 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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -148.535051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.535051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.535051 (E_RNA) where: Base-Base interactions energy: -53.150 where: short stacking energy: -47.094 Base-Backbone interact. energy: -0.166 local terms energy: -95.219263 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -131.121755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.121755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.121755 (E_RNA) where: Base-Base interactions energy: -51.326 where: short stacking energy: -51.326 Base-Backbone interact. energy: 2.705 local terms energy: -82.500263 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -10.595 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -564.141085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141085 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -158.711 Base-Backbone interact. energy: -1.344 local terms energy: -156.448727 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -46.603 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -543.206553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.206553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.206553 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -147.123 Base-Backbone interact. energy: 0.496 local terms energy: -154.354402 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -553.160597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.160597 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.112 local terms energy: -154.565928 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -535.887605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.887605 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.004 local terms energy: -154.288509 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -532.571352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.571352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.571352 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.145 local terms energy: -152.310847 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -526.977670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.977670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977670 (E_RNA) where: Base-Base interactions energy: -385.595 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.014 local terms energy: -141.368664 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -42.230 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -213.856641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.856641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.856641 (E_RNA) where: Base-Base interactions energy: -119.197 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.587 local terms energy: -94.072659 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -175.973492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.973492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.973492 (E_RNA) where: Base-Base interactions energy: -102.100 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.392 local terms energy: -73.482210 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -141.219435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.219435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.219435 (E_RNA) where: Base-Base interactions energy: -55.503 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.442 local terms energy: -85.274970 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -135.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.271777 (E_RNA) where: Base-Base interactions energy: -54.725 where: short stacking energy: -28.108 Base-Backbone interact. energy: -0.386 local terms energy: -80.160791 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.360 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: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -550.851351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.851351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.851351 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.001 local terms energy: -150.963062 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -559.075642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.075642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.075642 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.550 local terms energy: -156.284566 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -550.025473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.025473 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -159.956 Base-Backbone interact. energy: 1.153 local terms energy: -153.312479 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -549.244101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.244101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.244101 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -157.199 Base-Backbone interact. energy: -1.044 local terms energy: -152.353229 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -527.843706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.843706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843706 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.864 local terms energy: -145.574973 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -529.729304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.729304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.729304 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -148.412 Base-Backbone interact. energy: -1.069 local terms energy: -151.291430 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -234.671820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.671820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.671820 (E_RNA) where: Base-Base interactions energy: -132.977 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.341 local terms energy: -101.354097 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -14.897 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -136.705772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.705772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.705772 (E_RNA) where: Base-Base interactions energy: -55.443 where: short stacking energy: -41.771 Base-Backbone interact. energy: -0.948 local terms energy: -80.315589 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: 1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -148.411306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.411306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.411306 (E_RNA) where: Base-Base interactions energy: -48.445 where: short stacking energy: -45.271 Base-Backbone interact. energy: -0.856 local terms energy: -99.110584 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -11.425 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -138.693803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.693803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.693803 (E_RNA) where: Base-Base interactions energy: -65.072 where: short stacking energy: -39.882 Base-Backbone interact. energy: 0.589 local terms energy: -74.210466 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -21.101 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -561.680679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.680679 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -157.985 Base-Backbone interact. energy: -1.661 local terms energy: -160.969143 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -555.700642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.700642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.700642 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -153.526 Base-Backbone interact. energy: 1.994 local terms energy: -159.542444 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.939 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -546.411797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.411797 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.823 local terms energy: -144.333288 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -43.584 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -539.189776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.189776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.189776 (E_RNA) where: Base-Base interactions energy: -396.032 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.667 local terms energy: -142.491058 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -532.260764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.260764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.260764 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.013 local terms energy: -137.593552 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -46.734 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: 102 Temperature: 1.150000 Total energy: -520.495424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.495424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.495424 (E_RNA) where: Base-Base interactions energy: -369.766 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.032 local terms energy: -150.697418 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -45.930 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -172.861955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.861955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.861955 (E_RNA) where: Base-Base interactions energy: -75.239 where: short stacking energy: -60.081 Base-Backbone interact. energy: 2.509 local terms energy: -100.132794 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -219.821014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.821014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.821014 (E_RNA) where: Base-Base interactions energy: -124.920 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.031 local terms energy: -94.870794 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -15.116 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -136.741864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.741864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.741864 (E_RNA) where: Base-Base interactions energy: -48.267 where: short stacking energy: -48.267 Base-Backbone interact. energy: -0.418 local terms energy: -88.056209 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -9.290 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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -129.476908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.476908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.476908 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -43.151 Base-Backbone interact. energy: 1.686 local terms energy: -82.267729 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -2.845 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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -558.969237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.969237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969237 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.839 local terms energy: -150.074376 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -551.786791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786791 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -156.829 Base-Backbone interact. energy: -1.151 local terms energy: -146.660257 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.374 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: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -544.461288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461288 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.736 local terms energy: -154.709672 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -534.504331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.504331 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -152.406 Base-Backbone interact. energy: -1.285 local terms energy: -146.538098 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -542.343430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.343430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343430 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -150.069 Base-Backbone interact. energy: -1.559 local terms energy: -150.379331 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -530.461434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.461434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.461434 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.647 local terms energy: -144.912822 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -150.340407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.340407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.340407 (E_RNA) where: Base-Base interactions energy: -58.764 where: short stacking energy: -56.797 Base-Backbone interact. energy: 2.136 local terms energy: -93.711875 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -6.693 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: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -203.441498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.441498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.441498 (E_RNA) where: Base-Base interactions energy: -99.372 where: short stacking energy: -56.630 Base-Backbone interact. energy: 1.845 local terms energy: -105.914757 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -9.654 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -140.736214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.736214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.736214 (E_RNA) where: Base-Base interactions energy: -55.693 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.567 local terms energy: -84.476558 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -121.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.929725 (E_RNA) where: Base-Base interactions energy: -51.528 where: short stacking energy: -31.739 Base-Backbone interact. energy: -0.490 local terms energy: -69.911437 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: 10.351 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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -563.275555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275555 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.165 local terms energy: -155.224524 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.340 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -554.796889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796889 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.855 local terms energy: -153.090443 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -547.250717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.250717 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.657 local terms energy: -151.764214 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -535.230647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.230647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230647 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.879 local terms energy: -151.664564 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.491 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -534.380438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380438 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.370 local terms energy: -153.184122 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -46.840 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -520.316278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316278 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.044 local terms energy: -138.179133 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -44.139 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -152.828140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.828140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.828140 (E_RNA) where: Base-Base interactions energy: -58.543 where: short stacking energy: -59.443 Base-Backbone interact. energy: 1.249 local terms energy: -95.534098 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -172.963051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.963051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.963051 (E_RNA) where: Base-Base interactions energy: -74.645 where: short stacking energy: -44.739 Base-Backbone interact. energy: 0.256 local terms energy: -98.573809 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -135.460393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.460393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.460393 (E_RNA) where: Base-Base interactions energy: -75.376 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.454 local terms energy: -59.630291 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -135.405153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.405153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.405153 (E_RNA) where: Base-Base interactions energy: -57.515 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.921 local terms energy: -76.969572 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: 2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -553.932670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932670 (E_RNA) where: Base-Base interactions energy: -395.614 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.001 local terms energy: -158.317196 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -44.229 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -559.105758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.105758 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -158.716 Base-Backbone interact. energy: -1.409 local terms energy: -157.357393 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.720 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -547.833052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.833052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.833052 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.326 local terms energy: -153.500736 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.049 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -531.255005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.255005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.255005 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.484 local terms energy: -149.569659 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -523.460182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.460182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.460182 (E_RNA) where: Base-Base interactions energy: -382.215 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.821 local terms energy: -140.423801 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.652 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -522.043847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.043847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.043847 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.551 local terms energy: -129.701896 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -186.622453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.622453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.622453 (E_RNA) where: Base-Base interactions energy: -90.222 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.299 local terms energy: -96.101327 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -14.811 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -180.315048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.315048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.315048 (E_RNA) where: Base-Base interactions energy: -85.444 where: short stacking energy: -49.848 Base-Backbone interact. energy: 0.652 local terms energy: -95.523267 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -162.479406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.479406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.479406 (E_RNA) where: Base-Base interactions energy: -72.926 where: short stacking energy: -48.791 Base-Backbone interact. energy: -0.225 local terms energy: -89.328752 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -132.047934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.047934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.047934 (E_RNA) where: Base-Base interactions energy: -44.408 where: short stacking energy: -31.882 Base-Backbone interact. energy: 0.802 local terms energy: -88.441769 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -550.606024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606024 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.001 local terms energy: -143.079300 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.618 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -551.942006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.942006 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.978 local terms energy: -156.101283 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -46.847 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -542.166077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.166077 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.889 local terms energy: -152.994075 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -534.803462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.803462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.803462 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -150.302 Base-Backbone interact. energy: -1.227 local terms energy: -149.577287 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -46.984 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: 106 Temperature: 1.100000 Total energy: -544.843892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.843892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.843892 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.001 local terms energy: -153.161796 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -527.587982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.587982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.587982 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.004 local terms energy: -149.975395 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -198.787893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.787893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.787893 (E_RNA) where: Base-Base interactions energy: -93.357 where: short stacking energy: -65.899 Base-Backbone interact. energy: 0.038 local terms energy: -105.468997 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -12.714 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -158.456767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.456767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.456767 (E_RNA) where: Base-Base interactions energy: -65.644 where: short stacking energy: -53.906 Base-Backbone interact. energy: -0.640 local terms energy: -92.172586 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -141.330843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.330843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.330843 (E_RNA) where: Base-Base interactions energy: -69.576 where: short stacking energy: -40.784 Base-Backbone interact. energy: -0.059 local terms energy: -71.695433 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -123.394554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.394554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.394554 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -36.454 Base-Backbone interact. energy: 0.175 local terms energy: -82.506203 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -2.623 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: 107 Temperature: 0.900000 Total energy: -557.612610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612610 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.836 local terms energy: -159.329470 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -45.084 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -552.323830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.323830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.323830 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.731 local terms energy: -154.136292 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.869 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: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -549.466351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466351 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.339 local terms energy: -148.479892 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.412 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -535.971650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971650 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.003 local terms energy: -143.886298 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.601 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -533.084186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.084186 (E_RNA) where: Base-Base interactions energy: -390.496 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.993 local terms energy: -141.595802 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -527.589190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.589190 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -153.587 Base-Backbone interact. energy: -1.664 local terms energy: -136.659645 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -198.790637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.790637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.790637 (E_RNA) where: Base-Base interactions energy: -111.464 where: short stacking energy: -54.659 Base-Backbone interact. energy: 2.075 local terms energy: -89.401666 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -16.761 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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -144.631825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.631825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.631825 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -45.686 Base-Backbone interact. energy: -0.302 local terms energy: -97.842154 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -130.993778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.993778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.993778 (E_RNA) where: Base-Base interactions energy: -43.887 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.947 local terms energy: -86.159295 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -159.592362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.592362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.592362 (E_RNA) where: Base-Base interactions energy: -66.018 where: short stacking energy: -39.250 Base-Backbone interact. energy: -0.656 local terms energy: -92.917710 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -558.181946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.181946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181946 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -156.722 Base-Backbone interact. energy: -1.500 local terms energy: -158.387387 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -544.896753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.896753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.896753 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.515 local terms energy: -147.368423 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.915 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -534.820223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.820223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820223 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.465 local terms energy: -148.364061 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -535.410265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.410265 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.356 local terms energy: -145.974951 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -44.389 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: 108 Temperature: 1.100000 Total energy: -531.035930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.035930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.035930 (E_RNA) where: Base-Base interactions energy: -383.812 where: short stacking energy: -145.308 Base-Backbone interact. energy: 1.449 local terms energy: -148.672205 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -521.328166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.328166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.328166 (E_RNA) where: Base-Base interactions energy: -382.739 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.599 local terms energy: -137.989779 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -224.179265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.179265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.179265 (E_RNA) where: Base-Base interactions energy: -124.460 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.848 local terms energy: -98.871450 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -156.105899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.105899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.105899 (E_RNA) where: Base-Base interactions energy: -57.821 where: short stacking energy: -56.452 Base-Backbone interact. energy: 0.420 local terms energy: -98.705055 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -140.992883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.992883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.992883 (E_RNA) where: Base-Base interactions energy: -56.019 where: short stacking energy: -44.895 Base-Backbone interact. energy: 1.900 local terms energy: -86.873503 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -126.013630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.013630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.013630 (E_RNA) where: Base-Base interactions energy: -51.341 where: short stacking energy: -34.205 Base-Backbone interact. energy: -1.148 local terms energy: -73.524041 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -7.200 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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -558.392698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392698 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -156.171 Base-Backbone interact. energy: -1.041 local terms energy: -158.487937 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.830 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: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -556.223714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.223714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.223714 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.919 local terms energy: -153.333151 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -537.012241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.012241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012241 (E_RNA) where: Base-Base interactions energy: -385.048 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.428 local terms energy: -151.536314 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -531.432668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432668 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -150.194 Base-Backbone interact. energy: -1.999 local terms energy: -141.716930 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -532.525311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.525311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.525311 (E_RNA) where: Base-Base interactions energy: -384.602 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.526 local terms energy: -147.397250 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.345 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -523.369027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.369027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369027 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.404 local terms energy: -147.592632 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -46.788 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: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -219.502571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.502571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.502571 (E_RNA) where: Base-Base interactions energy: -126.802 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.970 local terms energy: -91.730888 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -5.800 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -136.570803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.570803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.570803 (E_RNA) where: Base-Base interactions energy: -57.029 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.914 local terms energy: -78.628361 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: 5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -143.184494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.184494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.184494 (E_RNA) where: Base-Base interactions energy: -54.353 where: short stacking energy: -39.224 Base-Backbone interact. energy: -0.296 local terms energy: -88.535741 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -2.272 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: 109 Temperature: 1.350000 Total energy: -116.780154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.780154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.780154 (E_RNA) where: Base-Base interactions energy: -45.357 where: short stacking energy: -37.943 Base-Backbone interact. energy: 0.947 local terms energy: -72.369765 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -552.262269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.262269 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.076 local terms energy: -152.327011 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -548.193601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193601 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -156.114 Base-Backbone interact. energy: -2.366 local terms energy: -151.573236 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -42.640 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -544.056085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056085 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -148.896 Base-Backbone interact. energy: -1.864 local terms energy: -146.515894 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -45.115 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -536.710545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710545 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -150.825 Base-Backbone interact. energy: -1.991 local terms energy: -141.698822 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -533.103778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.103778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.103778 (E_RNA) where: Base-Base interactions energy: -379.972 where: short stacking energy: -142.396 Base-Backbone interact. energy: -1.062 local terms energy: -152.069812 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -45.889 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: 110 Temperature: 1.150000 Total energy: -516.032640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.032640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.032640 (E_RNA) where: Base-Base interactions energy: -369.061 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.306 local terms energy: -146.665611 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -43.514 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -206.568237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.568237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.568237 (E_RNA) where: Base-Base interactions energy: -110.732 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.951 local terms energy: -94.885156 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -17.396 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -144.599567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.599567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.599567 (E_RNA) where: Base-Base interactions energy: -66.617 where: short stacking energy: -71.017 Base-Backbone interact. energy: 4.863 local terms energy: -82.845132 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -130.708481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.708481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.708481 (E_RNA) where: Base-Base interactions energy: -51.600 where: short stacking energy: -47.117 Base-Backbone interact. energy: -0.056 local terms energy: -79.051990 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -4.914 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -125.529615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.529615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.529615 (E_RNA) where: Base-Base interactions energy: -43.072 where: short stacking energy: -39.307 Base-Backbone interact. energy: -0.366 local terms energy: -82.091795 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -546.950725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.950725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.950725 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.773 local terms energy: -153.928853 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -554.804178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804178 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -155.800 Base-Backbone interact. energy: -1.414 local terms energy: -155.401497 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -543.361828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361828 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.816 local terms energy: -149.323031 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -46.896 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: 111 Temperature: 1.050000 Total energy: -538.410932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.410932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.410932 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.010 local terms energy: -149.763128 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -535.333026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.333026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.333026 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.249 local terms energy: -144.878317 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -47.351 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: 111 Temperature: 1.150000 Total energy: -532.091937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.091937 (E_RNA) where: Base-Base interactions energy: -381.018 where: short stacking energy: -153.114 Base-Backbone interact. energy: -1.148 local terms energy: -149.925886 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -247.615985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.615985 (E_RNA) where: Base-Base interactions energy: -150.270 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.990 local terms energy: -96.356503 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -23.646 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -151.561999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.561999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.561999 (E_RNA) where: Base-Base interactions energy: -64.982 where: short stacking energy: -38.985 Base-Backbone interact. energy: 0.171 local terms energy: -86.751537 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: 1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -125.195273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.195273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.195273 (E_RNA) where: Base-Base interactions energy: -40.547 where: short stacking energy: -29.620 Base-Backbone interact. energy: -0.819 local terms energy: -83.829771 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -122.508635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.508635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.508635 (E_RNA) where: Base-Base interactions energy: -43.311 where: short stacking energy: -41.596 Base-Backbone interact. energy: -1.130 local terms energy: -78.067760 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: 0.856 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -564.594411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.594411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594411 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.260 local terms energy: -163.696325 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.356 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -554.756092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756092 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.938 local terms energy: -158.527319 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -546.961056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.961056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.961056 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -155.655 Base-Backbone interact. energy: -1.689 local terms energy: -150.463508 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -534.831242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.831242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.831242 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.465 local terms energy: -146.004059 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -532.127603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127603 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.546 local terms energy: -144.193599 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -530.430262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.430262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.430262 (E_RNA) where: Base-Base interactions energy: -383.115 where: short stacking energy: -148.667 Base-Backbone interact. energy: -1.038 local terms energy: -146.277027 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -197.767628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.767628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.767628 (E_RNA) where: Base-Base interactions energy: -108.276 where: short stacking energy: -52.130 Base-Backbone interact. energy: -0.257 local terms energy: -89.233949 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -153.165021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.165021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.165021 (E_RNA) where: Base-Base interactions energy: -58.009 where: short stacking energy: -53.719 Base-Backbone interact. energy: -0.661 local terms energy: -94.495688 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -4.856 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: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -136.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.493141 (E_RNA) where: Base-Base interactions energy: -51.755 where: short stacking energy: -46.311 Base-Backbone interact. energy: 1.253 local terms energy: -85.991955 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.303 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -128.585103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.585103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.585103 (E_RNA) where: Base-Base interactions energy: -56.326 where: short stacking energy: -52.587 Base-Backbone interact. energy: -0.374 local terms energy: -71.884577 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -4.307 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -560.380400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.380400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380400 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.973 local terms energy: -161.993246 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -545.804043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.804043 (E_RNA) where: Base-Base interactions energy: -388.934 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.446 local terms energy: -156.424026 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -553.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645661 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.324 local terms energy: -154.282126 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.759 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -541.965695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.965695 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -156.258 Base-Backbone interact. energy: -1.359 local terms energy: -145.673472 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -47.727 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -516.513498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.513498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.513498 (E_RNA) where: Base-Base interactions energy: -369.921 where: short stacking energy: -139.511 Base-Backbone interact. energy: 0.478 local terms energy: -147.070500 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -42.373 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -521.737430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.737430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.737430 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.946 local terms energy: -142.703914 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -45.212 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -221.148819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.148819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.148819 (E_RNA) where: Base-Base interactions energy: -119.189 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.326 local terms energy: -101.633876 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -9.805 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -152.230733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.230733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.230733 (E_RNA) where: Base-Base interactions energy: -50.231 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.041 local terms energy: -101.957982 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.064 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: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -132.848319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.848319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.848319 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -57.586 Base-Backbone interact. energy: -1.358 local terms energy: -73.903448 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -4.966 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -130.294673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.294673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.294673 (E_RNA) where: Base-Base interactions energy: -57.527 where: short stacking energy: -49.578 Base-Backbone interact. energy: -1.316 local terms energy: -71.451249 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: 3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -554.437653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.437653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.437653 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -158.201 Base-Backbone interact. energy: -1.531 local terms energy: -149.878007 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -544.640163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.640163 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.001 local terms energy: -147.644177 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -537.167651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.167651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.167651 (E_RNA) where: Base-Base interactions energy: -390.952 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.572 local terms energy: -145.643854 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -532.551302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.551302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551302 (E_RNA) where: Base-Base interactions energy: -380.059 where: short stacking energy: -139.056 Base-Backbone interact. energy: -1.779 local terms energy: -150.712690 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -526.845184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.845184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.845184 (E_RNA) where: Base-Base interactions energy: -382.550 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.678 local terms energy: -143.617583 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -44.153 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -519.790478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.790478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.790478 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.228 local terms energy: -138.287047 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -46.212 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -208.697680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.697680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.697680 (E_RNA) where: Base-Base interactions energy: -112.555 where: short stacking energy: -59.321 Base-Backbone interact. energy: 0.910 local terms energy: -97.052452 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -145.736692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.736692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.736692 (E_RNA) where: Base-Base interactions energy: -57.506 where: short stacking energy: -54.711 Base-Backbone interact. energy: -0.339 local terms energy: -87.891221 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -137.708849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.708849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.708849 (E_RNA) where: Base-Base interactions energy: -62.134 where: short stacking energy: -39.238 Base-Backbone interact. energy: -0.387 local terms energy: -75.187845 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: 6.620 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -122.813115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.813115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.813115 (E_RNA) where: Base-Base interactions energy: -40.694 where: short stacking energy: -40.694 Base-Backbone interact. energy: -0.225 local terms energy: -81.894029 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -553.455708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.455708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455708 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.790 local terms energy: -152.003899 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -548.522598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.522598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.522598 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -159.348 Base-Backbone interact. energy: -2.750 local terms energy: -146.966068 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -533.465760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.465760 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.873 local terms energy: -148.205844 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -542.952820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.952820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.952820 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.889 local terms energy: -146.119228 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -531.982977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.982977 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.796 local terms energy: -142.945387 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -47.346 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -514.523844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523844 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.003 local terms energy: -132.965728 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -43.602 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -247.409150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.409150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.409150 (E_RNA) where: Base-Base interactions energy: -153.837 where: short stacking energy: -74.899 Base-Backbone interact. energy: -0.400 local terms energy: -93.172177 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.316 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: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -151.683014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.683014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.683014 (E_RNA) where: Base-Base interactions energy: -61.166 where: short stacking energy: -39.869 Base-Backbone interact. energy: -0.394 local terms energy: -90.122939 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -125.353045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.353045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.353045 (E_RNA) where: Base-Base interactions energy: -39.120 where: short stacking energy: -29.159 Base-Backbone interact. energy: 0.092 local terms energy: -86.324454 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -122.334456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.334456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.334456 (E_RNA) where: Base-Base interactions energy: -35.608 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.230 local terms energy: -86.496098 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -558.791836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.791836 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -152.443 Base-Backbone interact. energy: -1.709 local terms energy: -162.024426 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -555.836287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.836287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836287 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.658 local terms energy: -158.397759 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.674 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -546.634225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.634225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.634225 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.583 local terms energy: -158.591056 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -535.546226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.546226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.546226 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.906 local terms energy: -145.879905 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -43.489 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -531.240176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.240176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240176 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -149.096 Base-Backbone interact. energy: -2.284 local terms energy: -142.766856 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -45.022 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -530.688414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.688414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688414 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.712 local terms energy: -147.582775 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -46.679 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -231.891568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.891568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.891568 (E_RNA) where: Base-Base interactions energy: -138.124 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.413 local terms energy: -93.354248 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -154.829047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.829047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.829047 (E_RNA) where: Base-Base interactions energy: -61.210 where: short stacking energy: -49.952 Base-Backbone interact. energy: 0.419 local terms energy: -94.037443 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -142.286028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.286028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.286028 (E_RNA) where: Base-Base interactions energy: -44.251 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.871 local terms energy: -97.164001 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -129.151271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.151271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.151271 (E_RNA) where: Base-Base interactions energy: -41.212 where: short stacking energy: -36.536 Base-Backbone interact. energy: -0.450 local terms energy: -87.489318 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -560.746292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746292 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -159.607 Base-Backbone interact. energy: -1.646 local terms energy: -156.920108 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -551.717692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717692 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -153.331 Base-Backbone interact. energy: -1.096 local terms energy: -150.413212 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.047 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: 117 Temperature: 1.000000 Total energy: -540.908707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.908707 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.270 local terms energy: -155.967273 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -542.090565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.090565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.090565 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.919 local terms energy: -142.778916 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -46.860 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -537.207125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.207125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207125 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.383 local terms energy: -150.709240 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -48.085 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -525.637698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.637698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.637698 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.323 local terms energy: -150.672126 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.189 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -236.115742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.115742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.115742 (E_RNA) where: Base-Base interactions energy: -126.780 where: short stacking energy: -71.607 Base-Backbone interact. energy: -0.695 local terms energy: -108.640363 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -143.069476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.069476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.069476 (E_RNA) where: Base-Base interactions energy: -62.621 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.849 local terms energy: -79.598651 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -130.511919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.511919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511919 (E_RNA) where: Base-Base interactions energy: -44.242 where: short stacking energy: -39.683 Base-Backbone interact. energy: -0.301 local terms energy: -85.969060 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -135.594548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.594548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.594548 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.287 local terms energy: -84.765262 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -548.803611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.803611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.803611 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -148.943 Base-Backbone interact. energy: 0.486 local terms energy: -152.308546 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.568 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -544.608854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.608854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608854 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.004 local terms energy: -155.763766 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -542.685312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.685312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.685312 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.999 local terms energy: -158.671969 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -539.205049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.205049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.205049 (E_RNA) where: Base-Base interactions energy: -385.853 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.717 local terms energy: -152.634897 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -537.688109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.688109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.688109 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.208 local terms energy: -146.237962 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -45.662 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -526.339350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339350 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.498 local terms energy: -138.253837 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -43.676 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: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -244.398372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.398372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.398372 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.381 local terms energy: -95.368312 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -141.035463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.035463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.035463 (E_RNA) where: Base-Base interactions energy: -58.951 where: short stacking energy: -47.578 Base-Backbone interact. energy: -0.032 local terms energy: -82.051679 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: 3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -142.440655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.440655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.440655 (E_RNA) where: Base-Base interactions energy: -57.437 where: short stacking energy: -57.996 Base-Backbone interact. energy: -0.414 local terms energy: -84.589610 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -147.512151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.512151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.512151 (E_RNA) where: Base-Base interactions energy: -80.712 where: short stacking energy: -39.890 Base-Backbone interact. energy: 0.815 local terms energy: -67.615968 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: 1.060 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: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -553.513753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.513753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.513753 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.968 local terms energy: -151.810443 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.828 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -538.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.926109 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.031 local terms energy: -149.367741 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -544.105394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.105394 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.215 local terms energy: -150.444694 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -45.885 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: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -544.609030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.609030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609030 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -153.231 Base-Backbone interact. energy: -1.026 local terms energy: -149.012860 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -48.298 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -540.940299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.940299 (E_RNA) where: Base-Base interactions energy: -394.202 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.068 local terms energy: -146.670385 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -515.931126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.931126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.931126 (E_RNA) where: Base-Base interactions energy: -373.918 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.489 local terms energy: -141.524598 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -241.613294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.613294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.613294 (E_RNA) where: Base-Base interactions energy: -135.246 where: short stacking energy: -76.607 Base-Backbone interact. energy: -0.163 local terms energy: -106.204095 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -19.999 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -148.888150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.888150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.888150 (E_RNA) where: Base-Base interactions energy: -58.999 where: short stacking energy: -37.679 Base-Backbone interact. energy: -0.411 local terms energy: -89.478201 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -0.896 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: 119 Temperature: 1.300000 Total energy: -137.960934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.960934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.960934 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -33.040 Base-Backbone interact. energy: 0.374 local terms energy: -97.354666 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -7.448 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: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -197.912715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.912715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.912715 (E_RNA) where: Base-Base interactions energy: -109.365 where: short stacking energy: -52.789 Base-Backbone interact. energy: -0.364 local terms energy: -88.183062 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -553.016107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.016107 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.825 local terms energy: -149.178934 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -553.760097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760097 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -155.386 Base-Backbone interact. energy: -2.057 local terms energy: -148.335695 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.328 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: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -540.687843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687843 (E_RNA) where: Base-Base interactions energy: -387.280 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.009 local terms energy: -153.398758 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -537.142314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.142314 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -154.664 Base-Backbone interact. energy: -1.669 local terms energy: -144.468344 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -44.449 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -534.990131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.990131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.990131 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.016 local terms energy: -150.654007 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -524.103269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.103269 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.003 local terms energy: -149.275833 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -44.365 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: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -218.241073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.241073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.241073 (E_RNA) where: Base-Base interactions energy: -117.678 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.223 local terms energy: -100.339430 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -150.405380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.405380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.405380 (E_RNA) where: Base-Base interactions energy: -63.118 where: short stacking energy: -48.613 Base-Backbone interact. energy: -0.636 local terms energy: -86.650801 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -190.156540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.156540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.156540 (E_RNA) where: Base-Base interactions energy: -107.245 where: short stacking energy: -60.324 Base-Backbone interact. energy: -0.091 local terms energy: -82.821172 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -127.045794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.045794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.045794 (E_RNA) where: Base-Base interactions energy: -46.199 where: short stacking energy: -34.139 Base-Backbone interact. energy: -1.269 local terms energy: -79.577803 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -563.565777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565777 (E_RNA) where: Base-Base interactions energy: -403.186 where: short stacking energy: -158.080 Base-Backbone interact. energy: -1.576 local terms energy: -158.803852 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -551.686011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.686011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.686011 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.926 local terms energy: -155.407111 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -541.530080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.530080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.530080 (E_RNA) where: Base-Base interactions energy: -392.414 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.788 local terms energy: -148.327282 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -43.259 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -534.428265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.428265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428265 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.905 local terms energy: -142.262162 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -47.658 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: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -527.584140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.584140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.584140 (E_RNA) where: Base-Base interactions energy: -386.359 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.457 local terms energy: -140.767856 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -522.489694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.489694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.489694 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.825 local terms energy: -141.786570 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -222.888477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.888477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.888477 (E_RNA) where: Base-Base interactions energy: -111.812 where: short stacking energy: -53.955 Base-Backbone interact. energy: -0.635 local terms energy: -110.441530 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -17.630 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -273.686444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.686444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.686444 (E_RNA) where: Base-Base interactions energy: -176.039 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.045 local terms energy: -97.602383 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -138.633783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.633783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.633783 (E_RNA) where: Base-Base interactions energy: -46.552 where: short stacking energy: -43.634 Base-Backbone interact. energy: 1.805 local terms energy: -93.886697 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -159.148862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.148862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.148862 (E_RNA) where: Base-Base interactions energy: -71.549 where: short stacking energy: -59.948 Base-Backbone interact. energy: -1.039 local terms energy: -86.560885 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -554.591862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.591862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.591862 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -154.754 Base-Backbone interact. energy: -1.143 local terms energy: -152.162016 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -554.414341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.414341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414341 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.994 local terms energy: -157.058831 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -548.860720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860720 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.859 local terms energy: -154.208194 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -535.493051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.493051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.493051 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -147.244 Base-Backbone interact. energy: -1.384 local terms energy: -152.359254 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -526.591476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.591476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591476 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.118 local terms energy: -144.171235 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -530.524106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.524106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.524106 (E_RNA) where: Base-Base interactions energy: -385.250 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.564 local terms energy: -144.709652 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -313.447996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.447996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.447996 (E_RNA) where: Base-Base interactions energy: -202.212 where: short stacking energy: -92.272 Base-Backbone interact. energy: -2.552 local terms energy: -108.683569 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -16.973 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -195.547452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.547452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.547452 (E_RNA) where: Base-Base interactions energy: -115.895 where: short stacking energy: -47.844 Base-Backbone interact. energy: 3.298 local terms energy: -82.951018 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -6.065 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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -121.775684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.775684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.775684 (E_RNA) where: Base-Base interactions energy: -53.829 where: short stacking energy: -43.871 Base-Backbone interact. energy: 2.815 local terms energy: -70.761095 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -10.956 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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -130.398970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.398970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.398970 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -42.583 Base-Backbone interact. energy: -0.657 local terms energy: -85.183521 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -560.723626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723626 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -158.259 Base-Backbone interact. energy: -2.366 local terms energy: -163.700986 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -547.861186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.861186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.861186 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -151.923 Base-Backbone interact. energy: -0.660 local terms energy: -150.434510 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -541.173206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.173206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.173206 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.169 local terms energy: -153.432493 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -45.556 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: 123 Temperature: 1.050000 Total energy: -540.352519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.352519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352519 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -151.616 Base-Backbone interact. energy: -2.071 local terms energy: -144.901323 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -530.740431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.740431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.740431 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -149.034 Base-Backbone interact. energy: -1.078 local terms energy: -148.279580 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -47.725 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: 123 Temperature: 1.150000 Total energy: -530.142370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.142370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142370 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -153.681 Base-Backbone interact. energy: -1.195 local terms energy: -143.213464 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -45.885 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -311.022619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.022619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.022619 (E_RNA) where: Base-Base interactions energy: -202.279 where: short stacking energy: -93.637 Base-Backbone interact. energy: -0.099 local terms energy: -108.644541 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -150.614782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.614782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.614782 (E_RNA) where: Base-Base interactions energy: -67.710 where: short stacking energy: -62.013 Base-Backbone interact. energy: -0.362 local terms energy: -82.542781 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -167.685960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.685960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.685960 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -43.220 Base-Backbone interact. energy: 0.354 local terms energy: -101.112040 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -131.582042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.582042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.582042 (E_RNA) where: Base-Base interactions energy: -58.877 where: short stacking energy: -34.302 Base-Backbone interact. energy: -0.680 local terms energy: -72.024366 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -563.543059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543059 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -159.671 Base-Backbone interact. energy: -1.303 local terms energy: -152.197702 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.561 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: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -549.297279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.297279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.297279 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -154.939 Base-Backbone interact. energy: -1.297 local terms energy: -152.622418 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -546.586700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.586700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586700 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.395 local terms energy: -155.052814 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -45.724 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: 124 Temperature: 1.050000 Total energy: -538.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.460911 (E_RNA) where: Base-Base interactions energy: -384.935 where: short stacking energy: -150.942 Base-Backbone interact. energy: -1.693 local terms energy: -151.832921 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -43.819 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: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -528.627552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.627552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627552 (E_RNA) where: Base-Base interactions energy: -380.932 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.002 local terms energy: -147.693730 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -518.188267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.188267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188267 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -141.384 Base-Backbone interact. energy: -0.944 local terms energy: -140.773744 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -44.947 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -301.743963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.743963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.743963 (E_RNA) where: Base-Base interactions energy: -199.108 where: short stacking energy: -81.323 Base-Backbone interact. energy: -1.071 local terms energy: -101.565038 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -11.475 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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -147.705078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.705078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.705078 (E_RNA) where: Base-Base interactions energy: -56.672 where: short stacking energy: -54.608 Base-Backbone interact. energy: 0.269 local terms energy: -91.302781 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -153.539162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.539162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.539162 (E_RNA) where: Base-Base interactions energy: -65.030 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.343 local terms energy: -88.165840 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -124.244806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.244806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.244806 (E_RNA) where: Base-Base interactions energy: -47.854 where: short stacking energy: -37.048 Base-Backbone interact. energy: -1.501 local terms energy: -74.889631 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -556.116366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.116366 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -151.821 Base-Backbone interact. energy: -1.562 local terms energy: -158.982997 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -555.248006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248006 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -157.908 Base-Backbone interact. energy: -1.506 local terms energy: -148.906737 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -533.429014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.429014 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.072 local terms energy: -138.523238 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -545.089474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.089474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089474 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -149.011 Base-Backbone interact. energy: -1.372 local terms energy: -156.178783 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -47.571 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -539.280767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.280767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.280767 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -147.094 Base-Backbone interact. energy: -1.635 local terms energy: -153.815571 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.339 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -515.163377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.163377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.163377 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.420 local terms energy: -135.487097 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -337.062332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.062332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.062332 (E_RNA) where: Base-Base interactions energy: -223.542 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.885 local terms energy: -112.636135 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -144.367226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.367226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.367226 (E_RNA) where: Base-Base interactions energy: -47.346 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.574 local terms energy: -96.447158 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -145.283362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.283362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.283362 (E_RNA) where: Base-Base interactions energy: -57.934 where: short stacking energy: -46.324 Base-Backbone interact. energy: -0.038 local terms energy: -87.311089 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -115.853192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.853192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.853192 (E_RNA) where: Base-Base interactions energy: -32.896 where: short stacking energy: -32.896 Base-Backbone interact. energy: -0.718 local terms energy: -82.239482 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -16.263 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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -553.320349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320349 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.509 local terms energy: -157.842787 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -45.618 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -553.778624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.778624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.778624 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -160.987 Base-Backbone interact. energy: -1.430 local terms energy: -152.655133 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -545.363675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.363675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.363675 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -150.022 Base-Backbone interact. energy: 0.380 local terms energy: -149.601192 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -46.531 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -535.430040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.430040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430040 (E_RNA) where: Base-Base interactions energy: -385.264 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.262 local terms energy: -149.903511 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -527.936843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.936843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.936843 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.011 local terms energy: -149.816499 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -525.189492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189492 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -149.207 Base-Backbone interact. energy: 1.827 local terms energy: -142.786389 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -333.208188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.208188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.208188 (E_RNA) where: Base-Base interactions energy: -213.580 where: short stacking energy: -93.593 Base-Backbone interact. energy: -0.407 local terms energy: -119.220869 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -142.218240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.218240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.218240 (E_RNA) where: Base-Base interactions energy: -53.076 where: short stacking energy: -50.337 Base-Backbone interact. energy: -1.094 local terms energy: -88.047965 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -135.615550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.615550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.615550 (E_RNA) where: Base-Base interactions energy: -57.948 where: short stacking energy: -45.310 Base-Backbone interact. energy: -0.296 local terms energy: -77.371403 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -0.668 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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -139.643150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.643150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.643150 (E_RNA) where: Base-Base interactions energy: -59.806 where: short stacking energy: -45.608 Base-Backbone interact. energy: 0.253 local terms energy: -80.089790 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -554.888489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888489 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.513 local terms energy: -151.225226 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -44.600 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: 127 Temperature: 0.950000 Total energy: -544.569321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569321 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.002 local terms energy: -146.650387 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -549.155446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155446 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.264 local terms energy: -154.405035 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.911 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -544.337964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.337964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.337964 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -148.137 Base-Backbone interact. energy: -1.043 local terms energy: -158.361254 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.672 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -530.545819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.545819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.545819 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.099 local terms energy: -147.414193 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -42.502 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -518.315611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.315611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.315611 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.003 local terms energy: -144.218766 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -45.314 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: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -353.799451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.799451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.799451 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.819 local terms energy: -121.105725 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -26.529 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -153.965158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.965158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.965158 (E_RNA) where: Base-Base interactions energy: -71.910 where: short stacking energy: -35.286 Base-Backbone interact. energy: 3.313 local terms energy: -85.367825 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: 0.650 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -190.081941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.081941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.081941 (E_RNA) where: Base-Base interactions energy: -99.646 where: short stacking energy: -58.795 Base-Backbone interact. energy: -0.195 local terms energy: -90.240153 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -14.144 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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -125.576462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.576462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.576462 (E_RNA) where: Base-Base interactions energy: -41.377 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.087 local terms energy: -84.112782 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: 2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -558.713231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713231 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.810 local terms energy: -155.109467 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.799 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: 128 Temperature: 0.950000 Total energy: -543.032095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.032095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032095 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.524 local terms energy: -149.075387 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -45.413 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -536.506982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506982 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.934 local terms energy: -153.451710 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -45.787 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -545.551595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.551595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551595 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.697 local terms energy: -144.417092 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -45.212 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -529.568833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.568833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.568833 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -146.198 Base-Backbone interact. energy: -1.065 local terms energy: -152.552412 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -44.856 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -526.501091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.501091 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -143.498 Base-Backbone interact. energy: -1.593 local terms energy: -148.057827 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -354.103003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.103003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.103003 (E_RNA) where: Base-Base interactions energy: -238.561 where: short stacking energy: -104.017 Base-Backbone interact. energy: -0.126 local terms energy: -115.416257 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -174.846230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.846230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.846230 (E_RNA) where: Base-Base interactions energy: -84.685 where: short stacking energy: -46.913 Base-Backbone interact. energy: -0.988 local terms energy: -89.173053 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -257.583392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.583392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.583392 (E_RNA) where: Base-Base interactions energy: -151.631 where: short stacking energy: -63.877 Base-Backbone interact. energy: -1.371 local terms energy: -104.581174 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -131.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.045760 (E_RNA) where: Base-Base interactions energy: -44.839 where: short stacking energy: -31.590 Base-Backbone interact. energy: -1.522 local terms energy: -84.684280 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: 6.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -557.021244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.021244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021244 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -154.459 Base-Backbone interact. energy: -1.871 local terms energy: -158.076722 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -559.797036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797036 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -156.913 Base-Backbone interact. energy: -1.444 local terms energy: -156.805253 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -539.867577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.867577 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.923 local terms energy: -152.470480 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -534.753255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.753255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753255 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.047 local terms energy: -143.104313 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.955 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: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -530.702476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.702476 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -144.122 Base-Backbone interact. energy: -1.208 local terms energy: -154.860946 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -521.067799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.067799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.067799 (E_RNA) where: Base-Base interactions energy: -383.190 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.140 local terms energy: -137.737435 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -46.539 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -335.348840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.348840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.348840 (E_RNA) where: Base-Base interactions energy: -228.820 where: short stacking energy: -100.543 Base-Backbone interact. energy: -1.183 local terms energy: -105.345406 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -13.691 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -272.351181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.351181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.351181 (E_RNA) where: Base-Base interactions energy: -175.599 where: short stacking energy: -80.362 Base-Backbone interact. energy: -0.085 local terms energy: -96.667184 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -15.836 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -145.240605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.240605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.240605 (E_RNA) where: Base-Base interactions energy: -64.875 where: short stacking energy: -39.999 Base-Backbone interact. energy: -0.872 local terms energy: -79.494013 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: 2.421 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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -134.319513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.319513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.319513 (E_RNA) where: Base-Base interactions energy: -55.631 where: short stacking energy: -48.836 Base-Backbone interact. energy: 0.310 local terms energy: -78.998842 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -552.961789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961789 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -155.017 Base-Backbone interact. energy: -1.389 local terms energy: -145.547820 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -46.452 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -551.135199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.135199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135199 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.002 local terms energy: -153.866415 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -538.841417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.841417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.841417 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.188 local terms energy: -145.965169 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -535.114146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.114146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.114146 (E_RNA) where: Base-Base interactions energy: -389.476 where: short stacking energy: -149.409 Base-Backbone interact. energy: -1.459 local terms energy: -144.178929 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -43.407 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -525.075245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.075245 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -149.327 Base-Backbone interact. energy: -1.137 local terms energy: -140.082117 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -519.589036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.589036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.589036 (E_RNA) where: Base-Base interactions energy: -376.457 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.158 local terms energy: -142.973664 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -320.392835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.392835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.392835 (E_RNA) where: Base-Base interactions energy: -199.940 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.243 local terms energy: -120.209800 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.513 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -333.196017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.196017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196017 (E_RNA) where: Base-Base interactions energy: -211.905 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.819 local terms energy: -120.471337 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -124.921776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.921776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.921776 (E_RNA) where: Base-Base interactions energy: -31.343 where: short stacking energy: -29.632 Base-Backbone interact. energy: -1.007 local terms energy: -92.572114 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -131.515411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.515411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.515411 (E_RNA) where: Base-Base interactions energy: -54.406 where: short stacking energy: -34.801 Base-Backbone interact. energy: -0.520 local terms energy: -76.589603 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -558.585854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.585854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585854 (E_RNA) where: Base-Base interactions energy: -406.813 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.933 local terms energy: -150.839471 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -551.504379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.504379 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.041 local terms energy: -155.748037 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -46.083 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -541.605859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.605859 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -155.988 Base-Backbone interact. energy: -2.112 local terms energy: -142.977962 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -47.563 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: 131 Temperature: 1.050000 Total energy: -532.421003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.421003 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -149.786 Base-Backbone interact. energy: -1.322 local terms energy: -141.961915 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -520.511013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.511013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.511013 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.124 local terms energy: -132.516171 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -529.899285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.899285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.899285 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -150.374 Base-Backbone interact. energy: -1.269 local terms energy: -144.366343 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -335.388953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.388953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.388953 (E_RNA) where: Base-Base interactions energy: -220.383 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.521 local terms energy: -114.484421 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -325.623373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.623373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.623373 (E_RNA) where: Base-Base interactions energy: -225.287 where: short stacking energy: -97.828 Base-Backbone interact. energy: 1.936 local terms energy: -102.271929 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -130.837657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.837657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.837657 (E_RNA) where: Base-Base interactions energy: -39.661 where: short stacking energy: -25.315 Base-Backbone interact. energy: -1.103 local terms energy: -90.073739 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -119.642064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.642064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.642064 (E_RNA) where: Base-Base interactions energy: -46.928 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.487 local terms energy: -72.227380 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: 10.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -558.397024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397024 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -155.895 Base-Backbone interact. energy: 0.423 local terms energy: -154.415872 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -550.581633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.581633 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.001 local terms energy: -155.648568 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -547.142160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142160 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.821 local terms energy: -155.160942 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -535.428570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.428570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.428570 (E_RNA) where: Base-Base interactions energy: -383.957 where: short stacking energy: -150.204 Base-Backbone interact. energy: -1.191 local terms energy: -150.280418 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -47.119 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -532.507906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507906 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.002 local terms energy: -143.110953 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -526.861437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.861437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.861437 (E_RNA) where: Base-Base interactions energy: -381.639 where: short stacking energy: -149.330 Base-Backbone interact. energy: -1.314 local terms energy: -143.908504 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -348.290347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.290347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.290347 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.247 local terms energy: -115.234690 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -14.267 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -319.538552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.538552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.538552 (E_RNA) where: Base-Base interactions energy: -207.961 where: short stacking energy: -100.603 Base-Backbone interact. energy: 0.183 local terms energy: -111.761096 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -129.314072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.314072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.314072 (E_RNA) where: Base-Base interactions energy: -48.400 where: short stacking energy: -44.637 Base-Backbone interact. energy: -0.730 local terms energy: -80.184146 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -6.885 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -122.639548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.639548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.639548 (E_RNA) where: Base-Base interactions energy: -36.661 where: short stacking energy: -32.708 Base-Backbone interact. energy: -1.676 local terms energy: -84.302548 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: 0.774 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -563.245206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.245206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245206 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.676 local terms energy: -153.843853 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -553.977721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.977721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977721 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.622 local terms energy: -165.439441 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.525 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -537.504721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.504721 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -152.127 Base-Backbone interact. energy: -1.236 local terms energy: -150.600087 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -47.416 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -541.900697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900697 (E_RNA) where: Base-Base interactions energy: -389.014 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.630 local terms energy: -152.256464 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -526.369897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.369897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.369897 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -149.978 Base-Backbone interact. energy: -1.296 local terms energy: -136.275785 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -46.249 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: 133 Temperature: 1.150000 Total energy: -520.832551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.832551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.832551 (E_RNA) where: Base-Base interactions energy: -392.812 where: short stacking energy: -151.584 Base-Backbone interact. energy: -2.346 local terms energy: -125.674709 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -326.414909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.414909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.414909 (E_RNA) where: Base-Base interactions energy: -217.774 where: short stacking energy: -83.350 Base-Backbone interact. energy: -1.926 local terms energy: -106.714717 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -320.429531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.429531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.429531 (E_RNA) where: Base-Base interactions energy: -211.300 where: short stacking energy: -89.741 Base-Backbone interact. energy: -0.179 local terms energy: -108.950177 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -18.245 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -140.539747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.539747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.539747 (E_RNA) where: Base-Base interactions energy: -56.781 where: short stacking energy: -41.939 Base-Backbone interact. energy: -0.292 local terms energy: -83.467517 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -3.156 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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -129.758625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.758625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.758625 (E_RNA) where: Base-Base interactions energy: -52.541 where: short stacking energy: -45.386 Base-Backbone interact. energy: -1.487 local terms energy: -75.730080 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: 1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -571.425632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.425632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425632 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -161.004 Base-Backbone interact. energy: -2.979 local terms energy: -164.296039 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -549.490416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490416 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -158.196 Base-Backbone interact. energy: -1.355 local terms energy: -155.581742 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -552.268097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.268097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268097 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.001 local terms energy: -158.306408 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.603 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -536.219273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.219273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.219273 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.471 local terms energy: -150.306109 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.095 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: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -527.645954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.645954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.645954 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -150.715 Base-Backbone interact. energy: -1.401 local terms energy: -134.671252 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -522.994195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.994195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.994195 (E_RNA) where: Base-Base interactions energy: -373.450 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.165 local terms energy: -149.378523 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -335.181652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.181652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.181652 (E_RNA) where: Base-Base interactions energy: -215.236 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.809 local terms energy: -119.136909 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -327.541691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.541691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.541691 (E_RNA) where: Base-Base interactions energy: -216.083 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.250 local terms energy: -111.208304 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -153.299734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.299734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.299734 (E_RNA) where: Base-Base interactions energy: -66.661 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.214 local terms energy: -86.424647 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -121.250078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.250078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.250078 (E_RNA) where: Base-Base interactions energy: -43.436 where: short stacking energy: -35.359 Base-Backbone interact. energy: 0.479 local terms energy: -78.293324 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: 4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -562.460142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.460142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460142 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.802 local terms energy: -159.144232 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -546.429756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429756 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.074 local terms energy: -154.651025 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -43.971 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -544.714227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714227 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.059 local terms energy: -147.442448 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -539.615222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.615222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615222 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -151.798 Base-Backbone interact. energy: -1.958 local terms energy: -150.600668 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -533.369004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.369004 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.998 local terms energy: -141.164698 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -47.532 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: 135 Temperature: 1.150000 Total energy: -514.912432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912432 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.323 local terms energy: -134.319081 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -45.149 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: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -331.646818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.646818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.646818 (E_RNA) where: Base-Base interactions energy: -203.345 where: short stacking energy: -81.054 Base-Backbone interact. energy: 1.124 local terms energy: -129.425762 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -387.179508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.179508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.179508 (E_RNA) where: Base-Base interactions energy: -272.631 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.809 local terms energy: -113.739926 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -136.571523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.571523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.571523 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -40.196 Base-Backbone interact. energy: -0.670 local terms energy: -74.700730 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -129.345909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.345909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.345909 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -42.840 Base-Backbone interact. energy: -0.221 local terms energy: -79.124637 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -555.649586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649586 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -159.173 Base-Backbone interact. energy: -1.092 local terms energy: -159.646629 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -46.492 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -548.573990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573990 (E_RNA) where: Base-Base interactions energy: -402.188 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.524 local terms energy: -145.862380 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -45.866 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -538.574133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.574133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.574133 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -148.700 Base-Backbone interact. energy: -1.032 local terms energy: -153.198678 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -536.042932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.042932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042932 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -152.076 Base-Backbone interact. energy: -1.054 local terms energy: -146.568032 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -528.227035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.227035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227035 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.773 local terms energy: -151.453183 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -521.932646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.932646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.932646 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.495 local terms energy: -129.734962 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -45.771 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -397.925892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.925892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.925892 (E_RNA) where: Base-Base interactions energy: -274.410 where: short stacking energy: -110.956 Base-Backbone interact. energy: -1.224 local terms energy: -122.291553 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -32.016 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -322.687018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.687018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.687018 (E_RNA) where: Base-Base interactions energy: -215.017 where: short stacking energy: -89.182 Base-Backbone interact. energy: -1.434 local terms energy: -106.236465 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.487 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: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -151.946893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.946893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.946893 (E_RNA) where: Base-Base interactions energy: -49.193 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.335 local terms energy: -102.418815 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -113.585464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.585464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.585464 (E_RNA) where: Base-Base interactions energy: -33.770 where: short stacking energy: -25.111 Base-Backbone interact. energy: -0.165 local terms energy: -79.650182 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: 0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -559.682622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.682622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.682622 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.625 local terms energy: -161.339582 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -546.222403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.222403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222403 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -151.490 Base-Backbone interact. energy: 0.504 local terms energy: -160.148796 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.672 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -538.675972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.675972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.675972 (E_RNA) where: Base-Base interactions energy: -387.001 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.790 local terms energy: -150.884994 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -540.475449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475449 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.050 local terms energy: -151.046621 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.470 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -517.948398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.948398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.948398 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.634 local terms energy: -133.591016 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -43.849 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -541.892712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.892712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.892712 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.760 local terms energy: -144.581298 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -388.064332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.064332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.064332 (E_RNA) where: Base-Base interactions energy: -267.658 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.574 local terms energy: -119.832221 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -321.954594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.954594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.954594 (E_RNA) where: Base-Base interactions energy: -218.106 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.701 local terms energy: -103.147167 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -137.576309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.576309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.576309 (E_RNA) where: Base-Base interactions energy: -43.241 where: short stacking energy: -38.438 Base-Backbone interact. energy: -0.257 local terms energy: -94.078547 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: 2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -127.861851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.861851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.861851 (E_RNA) where: Base-Base interactions energy: -45.486 where: short stacking energy: -34.312 Base-Backbone interact. energy: 1.593 local terms energy: -83.969283 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: 6.525 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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -563.453064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.453064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453064 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.425 local terms energy: -158.725699 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -553.155918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.155918 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.931 local terms energy: -153.190295 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -539.625857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.625857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625857 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.352 local terms energy: -147.296360 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -534.879231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.879231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879231 (E_RNA) where: Base-Base interactions energy: -378.532 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.716 local terms energy: -155.630403 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -47.581 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -549.795822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795822 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -145.376 Base-Backbone interact. energy: -1.679 local terms energy: -157.721484 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -528.318632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.318632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318632 (E_RNA) where: Base-Base interactions energy: -384.891 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.004 local terms energy: -143.423504 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -410.554446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.554446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.554446 (E_RNA) where: Base-Base interactions energy: -274.731 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.170 local terms energy: -135.653821 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -320.032846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.032846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.032846 (E_RNA) where: Base-Base interactions energy: -211.866 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.923 local terms energy: -107.244232 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -127.135317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.135317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.135317 (E_RNA) where: Base-Base interactions energy: -50.894 where: short stacking energy: -50.373 Base-Backbone interact. energy: 1.013 local terms energy: -77.254566 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -6.927 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -133.395919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.395919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.395919 (E_RNA) where: Base-Base interactions energy: -55.752 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.266 local terms energy: -77.377645 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -557.812617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.812617 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -153.763 Base-Backbone interact. energy: -1.352 local terms energy: -154.279341 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -546.383944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.383944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383944 (E_RNA) where: Base-Base interactions energy: -394.701 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.254 local terms energy: -151.429572 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -534.947360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.947360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.947360 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.003 local terms energy: -154.452512 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -46.174 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -544.772459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.772459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.772459 (E_RNA) where: Base-Base interactions energy: -387.175 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.903 local terms energy: -156.694265 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -45.996 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -534.948670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.948670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948670 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -150.523 Base-Backbone interact. energy: -1.582 local terms energy: -144.760821 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -524.104722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104722 (E_RNA) where: Base-Base interactions energy: -373.621 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.163 local terms energy: -150.320371 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -425.577150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.577150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.577150 (E_RNA) where: Base-Base interactions energy: -296.276 where: short stacking energy: -124.143 Base-Backbone interact. energy: -0.108 local terms energy: -129.192970 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -34.686 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -318.530188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.530188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.530188 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.064 local terms energy: -116.355666 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -25.420 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -139.440119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.440119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.440119 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -50.467 Base-Backbone interact. energy: -0.710 local terms energy: -80.904804 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -119.020665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.020665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.020665 (E_RNA) where: Base-Base interactions energy: -45.128 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.557 local terms energy: -73.336434 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -553.425006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.425006 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.092 local terms energy: -162.022714 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -552.765693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765693 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.938 local terms energy: -148.626700 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -550.386654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386654 (E_RNA) where: Base-Base interactions energy: -395.633 where: short stacking energy: -155.728 Base-Backbone interact. energy: -1.384 local terms energy: -153.369666 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -536.390487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390487 (E_RNA) where: Base-Base interactions energy: -389.289 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.393 local terms energy: -146.709099 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -527.972168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.972168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.972168 (E_RNA) where: Base-Base interactions energy: -385.788 where: short stacking energy: -154.871 Base-Backbone interact. energy: -1.428 local terms energy: -140.756540 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -529.019052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.019052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019052 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.019 local terms energy: -143.026326 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -428.910912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.910912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.910912 (E_RNA) where: Base-Base interactions energy: -290.626 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.791 local terms energy: -137.494748 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -315.873974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.873974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.873974 (E_RNA) where: Base-Base interactions energy: -217.144 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.375 local terms energy: -98.354540 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -17.806 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -128.159740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.159740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.159740 (E_RNA) where: Base-Base interactions energy: -46.590 where: short stacking energy: -41.807 Base-Backbone interact. energy: 0.052 local terms energy: -81.621936 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -126.736243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.736243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.736243 (E_RNA) where: Base-Base interactions energy: -38.918 where: short stacking energy: -33.412 Base-Backbone interact. energy: -0.579 local terms energy: -87.239042 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -10.679 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -554.726066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726066 (E_RNA) where: Base-Base interactions energy: -402.389 where: short stacking energy: -157.682 Base-Backbone interact. energy: -1.443 local terms energy: -150.894888 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -550.413333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.413333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413333 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -148.545 Base-Backbone interact. energy: -1.311 local terms energy: -151.203547 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.576 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -541.534769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.534769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534769 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.712 local terms energy: -156.706566 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -536.753864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.753864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.753864 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.128 local terms energy: -153.336310 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -521.680061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.680061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.680061 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -141.301 Base-Backbone interact. energy: -1.307 local terms energy: -138.811863 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -42.147 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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -519.633370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.633370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.633370 (E_RNA) where: Base-Base interactions energy: -377.394 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.386 local terms energy: -141.852690 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.060 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -490.870461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.870461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.870461 (E_RNA) where: Base-Base interactions energy: -360.193 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.072 local terms energy: -130.605517 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -39.351 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -305.722270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.722270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.722270 (E_RNA) where: Base-Base interactions energy: -203.208 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.019 local terms energy: -102.495547 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -140.614758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.614758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.614758 (E_RNA) where: Base-Base interactions energy: -63.000 where: short stacking energy: -39.728 Base-Backbone interact. energy: -0.122 local terms energy: -77.493363 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -128.522191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.522191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.522191 (E_RNA) where: Base-Base interactions energy: -47.036 where: short stacking energy: -41.766 Base-Backbone interact. energy: -0.243 local terms energy: -81.242795 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -556.777386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.777386 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.540 local terms energy: -154.299338 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -544.841082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.841082 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -150.660 Base-Backbone interact. energy: -1.112 local terms energy: -155.353844 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -539.983884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.983884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.983884 (E_RNA) where: Base-Base interactions energy: -389.692 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.048 local terms energy: -150.243439 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -544.095401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.095401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.095401 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -160.351 Base-Backbone interact. energy: -2.060 local terms energy: -144.872838 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -47.802 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -533.425795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.425795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425795 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.070 local terms energy: -143.568367 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -48.239 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: 142 Temperature: 1.150000 Total energy: -533.228502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.228502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228502 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.005 local terms energy: -143.197561 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -45.215 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: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -514.925051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.925051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.925051 (E_RNA) where: Base-Base interactions energy: -383.442 where: short stacking energy: -148.250 Base-Backbone interact. energy: -1.821 local terms energy: -129.661955 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -309.760158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.760158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.760158 (E_RNA) where: Base-Base interactions energy: -213.057 where: short stacking energy: -92.146 Base-Backbone interact. energy: -0.339 local terms energy: -96.364333 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -19.150 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -149.930294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.930294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.930294 (E_RNA) where: Base-Base interactions energy: -66.417 where: short stacking energy: -60.596 Base-Backbone interact. energy: -0.287 local terms energy: -83.225682 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -161.225123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.225123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.225123 (E_RNA) where: Base-Base interactions energy: -85.743 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.369 local terms energy: -75.112399 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -551.312892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312892 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -151.702 Base-Backbone interact. energy: -1.107 local terms energy: -154.082993 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -555.175888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.175888 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -154.395 Base-Backbone interact. energy: 3.003 local terms energy: -155.552806 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -549.270229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.270229 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -152.464 Base-Backbone interact. energy: -1.450 local terms energy: -150.111404 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.240 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -536.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.788524 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -152.633 Base-Backbone interact. energy: -1.475 local terms energy: -140.010166 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -46.038 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: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -539.694577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694577 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.172 local terms energy: -152.092696 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -518.073086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.073086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.073086 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.013 local terms energy: -139.387053 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -43.438 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -518.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.928086 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -146.160 Base-Backbone interact. energy: -1.831 local terms energy: -134.444384 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -43.508 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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -323.793907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.793907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.793907 (E_RNA) where: Base-Base interactions energy: -209.653 where: short stacking energy: -90.046 Base-Backbone interact. energy: -0.250 local terms energy: -113.891282 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -139.745011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.745011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.745011 (E_RNA) where: Base-Base interactions energy: -62.624 where: short stacking energy: -36.897 Base-Backbone interact. energy: 0.420 local terms energy: -77.541007 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: 5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -182.536994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.536994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.536994 (E_RNA) where: Base-Base interactions energy: -98.783 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.252 local terms energy: -83.501747 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -554.307078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.307078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.307078 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -150.960 Base-Backbone interact. energy: -1.157 local terms energy: -156.124206 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -46.939 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -554.979274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.979274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.979274 (E_RNA) where: Base-Base interactions energy: -401.328 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.748 local terms energy: -152.902973 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -536.967798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.967798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.967798 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.517 local terms energy: -154.543727 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -535.333410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.333410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.333410 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.003 local terms energy: -149.844631 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -46.824 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -537.054833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054833 (E_RNA) where: Base-Base interactions energy: -381.847 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.286 local terms energy: -154.921407 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -518.643399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.643399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643399 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.016 local terms energy: -144.992691 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -518.605155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.605155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.605155 (E_RNA) where: Base-Base interactions energy: -381.538 where: short stacking energy: -148.691 Base-Backbone interact. energy: -1.126 local terms energy: -135.941737 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -46.529 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: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -322.841128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.841128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.841128 (E_RNA) where: Base-Base interactions energy: -211.905 where: short stacking energy: -93.798 Base-Backbone interact. energy: -1.281 local terms energy: -109.654789 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -147.934081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.934081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.934081 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -46.958 Base-Backbone interact. energy: -0.259 local terms energy: -86.790433 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -131.549038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.549038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.549038 (E_RNA) where: Base-Base interactions energy: -49.161 where: short stacking energy: -51.116 Base-Backbone interact. energy: 0.108 local terms energy: -82.495974 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -562.121682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121682 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -153.206 Base-Backbone interact. energy: -1.075 local terms energy: -158.694961 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -545.144519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.144519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.144519 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -150.177 Base-Backbone interact. energy: -1.772 local terms energy: -147.454863 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.609 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: 145 Temperature: 1.000000 Total energy: -544.843720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.843720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.843720 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.001 local terms energy: -153.028433 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -538.854225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.854225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.854225 (E_RNA) where: Base-Base interactions energy: -383.084 where: short stacking energy: -145.939 Base-Backbone interact. energy: -1.114 local terms energy: -154.656261 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -526.187396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.187396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.187396 (E_RNA) where: Base-Base interactions energy: -379.212 where: short stacking energy: -144.863 Base-Backbone interact. energy: -1.251 local terms energy: -145.724883 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -529.007164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.007164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007164 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -152.132 Base-Backbone interact. energy: -1.841 local terms energy: -140.402993 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -42.584 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: 145 Temperature: 1.200000 Total energy: -508.899064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.899064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.899064 (E_RNA) where: Base-Base interactions energy: -360.055 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.312 local terms energy: -148.531709 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -320.768834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.768834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.768834 (E_RNA) where: Base-Base interactions energy: -198.821 where: short stacking energy: -85.366 Base-Backbone interact. energy: -0.111 local terms energy: -121.837050 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -23.218 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: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -148.420155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.420155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.420155 (E_RNA) where: Base-Base interactions energy: -75.374 where: short stacking energy: -38.466 Base-Backbone interact. energy: -0.163 local terms energy: -72.883551 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -122.499968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.499968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.499968 (E_RNA) where: Base-Base interactions energy: -47.510 where: short stacking energy: -40.582 Base-Backbone interact. energy: -0.330 local terms energy: -74.659599 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -554.439570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.439570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439570 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.986 local terms energy: -159.326832 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.574 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -557.326919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.326919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.326919 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.625 local terms energy: -160.332602 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -537.691818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.691818 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -148.320 Base-Backbone interact. energy: -1.263 local terms energy: -149.932053 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -535.647745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647745 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.174 local terms energy: -147.498675 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -44.157 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: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -540.353061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.353061 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.194 local terms energy: -149.623987 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -46.429 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -534.820296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.820296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820296 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -148.619 Base-Backbone interact. energy: -1.266 local terms energy: -141.546402 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -507.885999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.885999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.885999 (E_RNA) where: Base-Base interactions energy: -369.489 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.453 local terms energy: -137.944067 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -330.838430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.838430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.838430 (E_RNA) where: Base-Base interactions energy: -215.353 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.357 local terms energy: -115.128140 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -135.387246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.387246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.387246 (E_RNA) where: Base-Base interactions energy: -43.364 where: short stacking energy: -42.859 Base-Backbone interact. energy: 0.079 local terms energy: -92.102460 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -2.447 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: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -131.446987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.446987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.446987 (E_RNA) where: Base-Base interactions energy: -59.536 where: short stacking energy: -57.203 Base-Backbone interact. energy: -1.407 local terms energy: -70.503881 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -4.941 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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -557.699114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699114 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -156.810 Base-Backbone interact. energy: 0.426 local terms energy: -162.736357 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -554.841004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.841004 (E_RNA) where: Base-Base interactions energy: -395.051 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.645 local terms energy: -159.145246 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -542.569849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.569849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569849 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -157.047 Base-Backbone interact. energy: -1.356 local terms energy: -140.505092 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -42.506 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: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -540.074177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.074177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.074177 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -154.737 Base-Backbone interact. energy: -2.319 local terms energy: -150.803377 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -524.127418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.127418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.127418 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.682 local terms energy: -138.702417 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -44.151 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -525.786660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.786660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.786660 (E_RNA) where: Base-Base interactions energy: -384.586 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.954 local terms energy: -140.245886 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -523.183476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.183476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.183476 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.113 local terms energy: -142.388146 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -325.163637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.163637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.163637 (E_RNA) where: Base-Base interactions energy: -219.664 where: short stacking energy: -89.113 Base-Backbone interact. energy: -1.558 local terms energy: -103.942538 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -136.559783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.559783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.559783 (E_RNA) where: Base-Base interactions energy: -55.651 where: short stacking energy: -48.786 Base-Backbone interact. energy: 0.376 local terms energy: -81.285013 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -119.525791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.525791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.525791 (E_RNA) where: Base-Base interactions energy: -34.739 where: short stacking energy: -31.978 Base-Backbone interact. energy: -0.891 local terms energy: -83.896580 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: 1.393 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -554.023450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.023450 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -153.660 Base-Backbone interact. energy: -1.062 local terms energy: -161.545675 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -548.967537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.967537 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.393 local terms energy: -157.330803 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -551.495189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.495189 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.289 local terms energy: -149.339277 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -540.017206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.017206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.017206 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.282 local terms energy: -152.203897 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -520.475866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.475866 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.082 local terms energy: -148.687162 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -520.608255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.608255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.608255 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.015 local terms energy: -142.753624 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -43.721 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -516.140060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.140060 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.310 local terms energy: -146.599505 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.481 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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -320.299145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.299145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.299145 (E_RNA) where: Base-Base interactions energy: -206.649 where: short stacking energy: -89.002 Base-Backbone interact. energy: 0.197 local terms energy: -113.846736 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -13.606 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -136.159657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.159657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.159657 (E_RNA) where: Base-Base interactions energy: -43.306 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.522 local terms energy: -92.331313 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -132.318547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.318547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.318547 (E_RNA) where: Base-Base interactions energy: -51.484 where: short stacking energy: -45.009 Base-Backbone interact. energy: 1.892 local terms energy: -82.726911 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -558.734426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.734426 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.548 local terms energy: -146.214143 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -46.155 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -544.928272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.928272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.928272 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.141 local terms energy: -154.828438 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -45.041 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -547.445889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.445889 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.156 local terms energy: -158.069628 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -529.661299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.661299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.661299 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.037 local terms energy: -150.059301 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -542.265498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.265498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265498 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -152.721 Base-Backbone interact. energy: -1.141 local terms energy: -154.448137 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.716 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -515.248143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.248143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248143 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.002 local terms energy: -149.120769 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -524.019387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.019387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.019387 (E_RNA) where: Base-Base interactions energy: -380.818 where: short stacking energy: -148.262 Base-Backbone interact. energy: -2.280 local terms energy: -140.921334 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -322.327805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.327805 (E_RNA) where: Base-Base interactions energy: -216.565 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.501 local terms energy: -105.262488 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -139.532495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.532495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.532495 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.362 local terms energy: -82.193119 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -126.912898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.912898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.912898 (E_RNA) where: Base-Base interactions energy: -51.710 where: short stacking energy: -31.143 Base-Backbone interact. energy: -0.486 local terms energy: -74.717310 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.361 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -559.703990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.703990 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -158.645 Base-Backbone interact. energy: -1.745 local terms energy: -156.579256 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -45.427 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: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -548.980985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.980985 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -154.101 Base-Backbone interact. energy: -2.310 local terms energy: -158.722338 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -532.434550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.434550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434550 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.004 local terms energy: -144.022634 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -529.665173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.665173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.665173 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.937 local terms energy: -151.594083 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -45.646 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -529.814378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.814378 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.240 local terms energy: -142.637583 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -524.710533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.710533 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.628 local terms energy: -142.227341 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -46.468 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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -525.490129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.490129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.490129 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.762 local terms energy: -134.924832 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -44.188 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: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -369.152103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.152103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.152103 (E_RNA) where: Base-Base interactions energy: -251.382 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.086 local terms energy: -117.684493 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -128.856941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.856941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.856941 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -34.578 Base-Backbone interact. energy: -0.426 local terms energy: -75.490753 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -116.718416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.718416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.718416 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -36.047 Base-Backbone interact. energy: 1.517 local terms energy: -76.534359 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: 0.251 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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -558.873361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873361 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.322 local terms energy: -153.571061 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -551.612830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.612830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612830 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -156.211 Base-Backbone interact. energy: -2.099 local terms energy: -151.268578 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -547.451109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.451109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451109 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.555 local terms energy: -151.222149 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -44.265 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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -535.197934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197934 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -143.991 Base-Backbone interact. energy: -0.381 local terms energy: -152.948201 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -533.533509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533509 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -146.223 Base-Backbone interact. energy: -1.137 local terms energy: -151.418543 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -45.565 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -521.344691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.344691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.344691 (E_RNA) where: Base-Base interactions energy: -379.052 where: short stacking energy: -149.512 Base-Backbone interact. energy: -1.460 local terms energy: -140.832483 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -507.976415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.976415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976415 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.030 local terms energy: -133.296558 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -375.750231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.750231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.750231 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.615 local terms energy: -107.472835 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -135.225288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.225288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.225288 (E_RNA) where: Base-Base interactions energy: -55.613 where: short stacking energy: -37.423 Base-Backbone interact. energy: 2.041 local terms energy: -81.653336 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -128.922797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.922797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.922797 (E_RNA) where: Base-Base interactions energy: -45.078 where: short stacking energy: -32.126 Base-Backbone interact. energy: -0.957 local terms energy: -82.887393 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -16.017 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -548.471697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471697 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.948 local terms energy: -154.436534 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -46.946 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: 152 Temperature: 0.950000 Total energy: -549.367419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367419 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.293 local terms energy: -148.638280 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -44.904 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -532.418358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418358 (E_RNA) where: Base-Base interactions energy: -386.779 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.003 local terms energy: -145.636453 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -540.476009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.476009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.476009 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -153.293 Base-Backbone interact. energy: -1.618 local terms energy: -142.072426 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -523.766999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.766999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.766999 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.614 local terms energy: -133.696803 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.022 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -529.961974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.961974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.961974 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -150.395 Base-Backbone interact. energy: 2.424 local terms energy: -140.794914 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -508.370455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.370455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370455 (E_RNA) where: Base-Base interactions energy: -375.227 where: short stacking energy: -143.727 Base-Backbone interact. energy: -1.852 local terms energy: -131.290549 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -42.598 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -376.022564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.022564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.022564 (E_RNA) where: Base-Base interactions energy: -254.743 where: short stacking energy: -104.306 Base-Backbone interact. energy: 2.333 local terms energy: -123.612969 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -137.197836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.197836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.197836 (E_RNA) where: Base-Base interactions energy: -60.898 where: short stacking energy: -53.539 Base-Backbone interact. energy: 0.710 local terms energy: -77.009495 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -122.357957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.357957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.357957 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -35.050 Base-Backbone interact. energy: -0.459 local terms energy: -83.537499 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -560.019819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019819 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.045 local terms energy: -154.807542 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.604 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -543.257061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.257061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257061 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.001 local terms energy: -150.649149 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -552.569601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.569601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.569601 (E_RNA) where: Base-Base interactions energy: -391.592 where: short stacking energy: -152.006 Base-Backbone interact. energy: -1.638 local terms energy: -159.339631 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -543.220380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.220380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220380 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.613 local terms energy: -147.439029 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -45.212 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -535.707099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.707099 (E_RNA) where: Base-Base interactions energy: -386.795 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.296 local terms energy: -148.615757 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -528.621149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.621149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.621149 (E_RNA) where: Base-Base interactions energy: -391.656 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.001 local terms energy: -136.963589 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -508.405651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.405651 (E_RNA) where: Base-Base interactions energy: -374.086 where: short stacking energy: -148.804 Base-Backbone interact. energy: 0.282 local terms energy: -134.602324 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -372.612835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.612835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.612835 (E_RNA) where: Base-Base interactions energy: -267.421 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.164 local terms energy: -105.026941 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -25.207 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: 153 Temperature: 1.300000 Total energy: -148.732720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.732720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.732720 (E_RNA) where: Base-Base interactions energy: -67.948 where: short stacking energy: -46.664 Base-Backbone interact. energy: 1.080 local terms energy: -81.864453 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -134.886589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.886589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.886589 (E_RNA) where: Base-Base interactions energy: -50.455 where: short stacking energy: -43.928 Base-Backbone interact. energy: 0.101 local terms energy: -84.532523 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -558.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685030 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -157.398 Base-Backbone interact. energy: -1.578 local terms energy: -156.185030 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -45.580 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -541.520870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520870 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.416 local terms energy: -137.259403 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -42.260 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -540.284935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284935 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.002 local terms energy: -141.880658 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -46.311 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -543.253555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.253555 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -152.329 Base-Backbone interact. energy: -1.350 local terms energy: -148.916360 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -529.894613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.894613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.894613 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -150.931 Base-Backbone interact. energy: -1.109 local terms energy: -145.586505 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -529.120229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.120229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120229 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.747 local terms energy: -155.442350 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -43.882 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -526.052901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.052901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.052901 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -153.620 Base-Backbone interact. energy: -2.283 local terms energy: -133.662057 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -401.605629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.605629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.605629 (E_RNA) where: Base-Base interactions energy: -275.829 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.605 local terms energy: -125.171554 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -29.164 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -136.308609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.308609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.308609 (E_RNA) where: Base-Base interactions energy: -52.117 where: short stacking energy: -47.107 Base-Backbone interact. energy: -1.453 local terms energy: -82.738506 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: 1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -113.158933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.158933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.158933 (E_RNA) where: Base-Base interactions energy: -33.335 where: short stacking energy: -23.789 Base-Backbone interact. energy: -0.709 local terms energy: -79.114598 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: 9.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -560.227465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227465 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.805 local terms energy: -155.070765 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.210 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -550.691571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691571 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -155.084 Base-Backbone interact. energy: -1.618 local terms energy: -153.344523 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -539.848336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.848336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848336 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -154.465 Base-Backbone interact. energy: 0.519 local terms energy: -146.105618 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -41.385 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: 155 Temperature: 1.050000 Total energy: -533.247738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.247738 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.005 local terms energy: -148.043781 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -530.602411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602411 (E_RNA) where: Base-Base interactions energy: -380.184 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.010 local terms energy: -150.408918 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -540.092413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.092413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092413 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.480 local terms energy: -149.415985 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -512.602595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.602595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602595 (E_RNA) where: Base-Base interactions energy: -366.806 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.600 local terms energy: -145.197051 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -45.053 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -396.108613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.108613 (E_RNA) where: Base-Base interactions energy: -280.138 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.377 local terms energy: -115.593471 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -133.870363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.870363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.870363 (E_RNA) where: Base-Base interactions energy: -51.184 where: short stacking energy: -50.516 Base-Backbone interact. energy: 0.500 local terms energy: -83.185781 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -130.056557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.056557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.056557 (E_RNA) where: Base-Base interactions energy: -42.797 where: short stacking energy: -30.747 Base-Backbone interact. energy: 0.474 local terms energy: -87.733671 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -556.054884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.054884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054884 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -156.511 Base-Backbone interact. energy: -1.586 local terms energy: -158.075389 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -555.768691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768691 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.173 local terms energy: -152.514790 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -542.348268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348268 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.095 local terms energy: -147.215752 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -45.780 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: 156 Temperature: 1.050000 Total energy: -525.449833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.449833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.449833 (E_RNA) where: Base-Base interactions energy: -388.603 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.035 local terms energy: -136.811851 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -42.346 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -542.816507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.816507 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.955 local terms energy: -154.326488 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -519.142802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142802 (E_RNA) where: Base-Base interactions energy: -370.021 where: short stacking energy: -138.536 Base-Backbone interact. energy: -1.700 local terms energy: -147.421817 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -523.010316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.010316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.010316 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.024 local terms energy: -140.789525 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -403.420930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.420930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.420930 (E_RNA) where: Base-Base interactions energy: -264.996 where: short stacking energy: -111.924 Base-Backbone interact. energy: -0.179 local terms energy: -138.245799 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -163.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.702616 (E_RNA) where: Base-Base interactions energy: -69.446 where: short stacking energy: -51.171 Base-Backbone interact. energy: 0.163 local terms energy: -94.419714 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -129.734718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.734718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.734718 (E_RNA) where: Base-Base interactions energy: -47.710 where: short stacking energy: -42.869 Base-Backbone interact. energy: -0.446 local terms energy: -81.579118 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -557.624385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624385 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.046 local terms energy: -148.332163 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -44.988 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -550.934978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934978 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.794 local terms energy: -157.282737 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -537.169977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.169977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169977 (E_RNA) where: Base-Base interactions energy: -385.195 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.006 local terms energy: -151.968155 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -540.990072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.990072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.990072 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.373 local terms energy: -138.707940 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -531.696590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.696590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696590 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -147.537 Base-Backbone interact. energy: 0.456 local terms energy: -136.074217 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -520.733378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.733378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.733378 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -146.130 Base-Backbone interact. energy: 1.163 local terms energy: -141.369352 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -510.192708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.192708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.192708 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.210 local terms energy: -130.571580 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -422.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.714553 (E_RNA) where: Base-Base interactions energy: -302.113 where: short stacking energy: -121.664 Base-Backbone interact. energy: -0.314 local terms energy: -120.287377 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -143.185754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.185754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.185754 (E_RNA) where: Base-Base interactions energy: -51.761 where: short stacking energy: -30.746 Base-Backbone interact. energy: -0.365 local terms energy: -91.060014 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -122.844747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.844747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.844747 (E_RNA) where: Base-Base interactions energy: -45.418 where: short stacking energy: -33.286 Base-Backbone interact. energy: -0.431 local terms energy: -76.995510 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: 4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -555.230770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.230770 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.608 local terms energy: -153.887697 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -555.096072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.096072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.096072 (E_RNA) where: Base-Base interactions energy: -406.324 where: short stacking energy: -157.549 Base-Backbone interact. energy: 0.239 local terms energy: -149.010480 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -46.200 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: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -544.474102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.474102 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -152.400 Base-Backbone interact. energy: -1.133 local terms energy: -151.226811 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -536.266215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.266215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.266215 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.280 local terms energy: -141.317495 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -523.487764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.487764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487764 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -142.901 Base-Backbone interact. energy: -1.464 local terms energy: -153.504364 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -47.671 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -531.149406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.149406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.149406 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.814 local terms energy: -155.744842 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -46.960 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -511.409003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.409003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.409003 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.001 local terms energy: -136.651287 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -443.027857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.027857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.027857 (E_RNA) where: Base-Base interactions energy: -312.171 where: short stacking energy: -127.980 Base-Backbone interact. energy: -1.594 local terms energy: -129.262323 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -32.981 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -137.859697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.859697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.859697 (E_RNA) where: Base-Base interactions energy: -53.015 where: short stacking energy: -40.628 Base-Backbone interact. energy: 0.786 local terms energy: -85.631170 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -120.516749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516749 (E_RNA) where: Base-Base interactions energy: -44.820 where: short stacking energy: -44.820 Base-Backbone interact. energy: 1.638 local terms energy: -77.334787 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -561.554817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.554817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554817 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.403 local terms energy: -161.188782 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -46.719 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: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -559.398493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.398493 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -155.356 Base-Backbone interact. energy: -1.722 local terms energy: -157.514683 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -537.923496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.923496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923496 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.136 local terms energy: -138.319975 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -43.485 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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -533.100753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.100753 (E_RNA) where: Base-Base interactions energy: -386.231 where: short stacking energy: -151.971 Base-Backbone interact. energy: -1.323 local terms energy: -145.546670 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -522.683312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.683312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.683312 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -145.137 Base-Backbone interact. energy: -1.014 local terms energy: -143.973041 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -534.385028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.385028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385028 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.334 local terms energy: -148.554822 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -44.127 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -521.167272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167272 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.046 local terms energy: -129.672131 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -469.763725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.763725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.763725 (E_RNA) where: Base-Base interactions energy: -344.730 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.135 local terms energy: -124.899617 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -37.604 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -127.584675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.584675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.584675 (E_RNA) where: Base-Base interactions energy: -41.948 where: short stacking energy: -24.265 Base-Backbone interact. energy: -0.762 local terms energy: -84.874621 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: 2.150 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -119.418832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.418832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.418832 (E_RNA) where: Base-Base interactions energy: -43.181 where: short stacking energy: -36.914 Base-Backbone interact. energy: 0.280 local terms energy: -76.517652 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -557.617619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.617619 (E_RNA) where: Base-Base interactions energy: -398.186 where: short stacking energy: -153.921 Base-Backbone interact. energy: 0.050 local terms energy: -159.481568 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -544.877004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.877004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877004 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.000 local terms energy: -161.159919 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -544.606499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.606499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606499 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.011 local terms energy: -145.092758 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -526.909846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909846 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.257 local terms energy: -147.618990 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.397 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -529.904173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.904173 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.301 local terms energy: -151.162578 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -538.022851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.022851 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.003 local terms energy: -147.651302 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -45.014 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -493.937089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.937089 (E_RNA) where: Base-Base interactions energy: -357.175 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.044 local terms energy: -136.717912 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -503.668969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.668969 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.118 local terms energy: -136.029215 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -158.182330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.182330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.182330 (E_RNA) where: Base-Base interactions energy: -68.779 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.584 local terms energy: -88.819330 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -138.708466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.708466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.708466 (E_RNA) where: Base-Base interactions energy: -65.283 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.606 local terms energy: -72.819862 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -11.605 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -561.618207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618207 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.760 local terms energy: -158.962861 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -551.346888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.346888 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.409 local terms energy: -150.795740 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -551.872171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872171 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -154.732 Base-Backbone interact. energy: -1.121 local terms energy: -153.996072 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -533.420386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.420386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.420386 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -150.274 Base-Backbone interact. energy: 0.617 local terms energy: -146.904105 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -46.921 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: 161 Temperature: 1.100000 Total energy: -523.373789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.373789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373789 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.078 local terms energy: -144.088278 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -526.289635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.289635 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -145.859 Base-Backbone interact. energy: -0.694 local terms energy: -143.615453 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -517.606423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.606423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.606423 (E_RNA) where: Base-Base interactions energy: -371.378 where: short stacking energy: -143.024 Base-Backbone interact. energy: -1.118 local terms energy: -145.110628 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -45.909 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -508.033971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.033971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.033971 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -136.352 Base-Backbone interact. energy: -1.536 local terms energy: -143.928509 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -139.581928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.581928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.581928 (E_RNA) where: Base-Base interactions energy: -61.869 where: short stacking energy: -42.309 Base-Backbone interact. energy: -0.562 local terms energy: -77.150859 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -130.915786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.915786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.915786 (E_RNA) where: Base-Base interactions energy: -52.347 where: short stacking energy: -31.245 Base-Backbone interact. energy: 2.358 local terms energy: -80.926517 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -0.920 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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -549.057794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057794 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.081 local terms energy: -154.444544 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -541.706869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.706869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706869 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.020 local terms energy: -149.207813 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -548.145981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.145981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145981 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -153.429 Base-Backbone interact. energy: -2.064 local terms energy: -154.251173 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -541.797605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.797605 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.976 local terms energy: -151.717380 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -525.363081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.363081 (E_RNA) where: Base-Base interactions energy: -386.982 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.616 local terms energy: -137.764278 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -42.665 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: 162 Temperature: 1.150000 Total energy: -518.443926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.443926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.443926 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.216 local terms energy: -146.005169 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -519.570660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570660 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -150.412 Base-Backbone interact. energy: -1.169 local terms energy: -137.263416 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -44.784 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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -506.424315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.424315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424315 (E_RNA) where: Base-Base interactions energy: -369.713 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.006 local terms energy: -136.705827 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -43.403 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -136.687326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.687326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.687326 (E_RNA) where: Base-Base interactions energy: -54.076 where: short stacking energy: -29.206 Base-Backbone interact. energy: 0.829 local terms energy: -83.439547 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -15.827 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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -128.187539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.187539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.187539 (E_RNA) where: Base-Base interactions energy: -46.921 where: short stacking energy: -42.680 Base-Backbone interact. energy: -0.270 local terms energy: -80.996211 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -549.265825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265825 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.008 local terms energy: -151.663822 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -45.258 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -546.640541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.640541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640541 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -151.047 Base-Backbone interact. energy: -1.471 local terms energy: -151.224597 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -47.342 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -549.871444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.871444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871444 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -152.118 Base-Backbone interact. energy: -1.480 local terms energy: -153.365338 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -544.342297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.342297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342297 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -155.562 Base-Backbone interact. energy: 0.125 local terms energy: -150.332534 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -46.580 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -527.087027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.087027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.087027 (E_RNA) where: Base-Base interactions energy: -383.848 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.243 local terms energy: -142.996023 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -43.618 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -514.899065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.899065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.899065 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.461 local terms energy: -137.724061 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -499.667937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.667937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667937 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.957 local terms energy: -122.964754 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -43.801 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: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -509.453187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.453187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453187 (E_RNA) where: Base-Base interactions energy: -367.979 where: short stacking energy: -145.337 Base-Backbone interact. energy: -1.582 local terms energy: -139.892811 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -139.007531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.007531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.007531 (E_RNA) where: Base-Base interactions energy: -51.600 where: short stacking energy: -37.495 Base-Backbone interact. energy: -0.653 local terms energy: -86.754120 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: 3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -128.329272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.329272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.329272 (E_RNA) where: Base-Base interactions energy: -40.713 where: short stacking energy: -31.912 Base-Backbone interact. energy: 2.123 local terms energy: -89.739457 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -556.453853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453853 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.638 local terms energy: -154.047424 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -545.332203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.332203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.332203 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -161.098 Base-Backbone interact. energy: -1.341 local terms energy: -147.917164 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -45.587 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: 164 Temperature: 1.000000 Total energy: -544.374224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.374224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374224 (E_RNA) where: Base-Base interactions energy: -395.095 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.032 local terms energy: -149.246983 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.072 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -535.854457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.854457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.854457 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.093 local terms energy: -143.839719 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -533.590006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.590006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590006 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.357 local terms energy: -154.516715 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -46.773 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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -527.165893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.165893 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.656 local terms energy: -148.311850 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -46.476 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -514.725678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.725678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725678 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.178 local terms energy: -143.141452 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -44.321 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -498.914153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.914153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.914153 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -151.156 Base-Backbone interact. energy: -1.262 local terms energy: -126.702693 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -194.500813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.500813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.500813 (E_RNA) where: Base-Base interactions energy: -103.209 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.243 local terms energy: -91.048805 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -122.190441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.190441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.190441 (E_RNA) where: Base-Base interactions energy: -40.765 where: short stacking energy: -34.961 Base-Backbone interact. energy: 1.306 local terms energy: -82.731223 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -547.823610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823610 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.249 local terms energy: -150.770776 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -542.799236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.799236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799236 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.210 local terms energy: -155.237804 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.058 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -537.222952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.222952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.222952 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.996 local terms energy: -146.448232 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -46.945 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -537.579759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.579759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579759 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.838 local terms energy: -148.211111 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -534.187401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.187401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187401 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -155.227 Base-Backbone interact. energy: -1.434 local terms energy: -141.014133 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -46.415 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -515.836793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.836793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.836793 (E_RNA) where: Base-Base interactions energy: -363.770 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.452 local terms energy: -151.614756 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -45.925 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -512.269106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.269106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.269106 (E_RNA) where: Base-Base interactions energy: -366.938 where: short stacking energy: -143.456 Base-Backbone interact. energy: -2.596 local terms energy: -142.735530 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -494.029543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.029543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029543 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.600 local terms energy: -144.763517 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -40.353 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -179.486942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.486942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.486942 (E_RNA) where: Base-Base interactions energy: -92.820 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.266 local terms energy: -86.401557 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -2.152 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -140.030100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.030100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.030100 (E_RNA) where: Base-Base interactions energy: -53.836 where: short stacking energy: -52.887 Base-Backbone interact. energy: 1.471 local terms energy: -87.665781 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -12.329 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: 166 Temperature: 0.900000 Total energy: -562.020870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020870 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.243 local terms energy: -159.184349 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -47.647 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -552.990492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990492 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -154.880 Base-Backbone interact. energy: -1.027 local terms energy: -155.493456 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -546.719284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719284 (E_RNA) where: Base-Base interactions energy: -393.729 where: short stacking energy: -157.757 Base-Backbone interact. energy: -2.364 local terms energy: -150.625787 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -537.929488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929488 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.261 local terms energy: -142.184489 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -521.295170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.295170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.295170 (E_RNA) where: Base-Base interactions energy: -383.446 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.823 local terms energy: -137.026520 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -529.947784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.947784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.947784 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.906 local terms energy: -146.485956 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -43.521 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -511.706228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.706228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.706228 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.007 local terms energy: -140.507383 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -43.544 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: 166 Temperature: 1.250000 Total energy: -501.138759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.138759 (E_RNA) where: Base-Base interactions energy: -370.360 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.023 local terms energy: -130.755452 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -128.776416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.776416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.776416 (E_RNA) where: Base-Base interactions energy: -43.831 where: short stacking energy: -39.652 Base-Backbone interact. energy: -0.462 local terms energy: -84.483516 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -155.882402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.882402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.882402 (E_RNA) where: Base-Base interactions energy: -84.154 where: short stacking energy: -50.660 Base-Backbone interact. energy: 0.492 local terms energy: -72.219814 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: 1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -553.400657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.400657 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -159.402 Base-Backbone interact. energy: -1.960 local terms energy: -149.013634 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -546.168178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.168178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168178 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -156.920 Base-Backbone interact. energy: -1.793 local terms energy: -144.840657 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -44.375 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -546.427572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.427572 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -154.962 Base-Backbone interact. energy: -1.375 local terms energy: -152.803145 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -524.416706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.416706 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.367 local terms energy: -143.196073 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -41.919 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -525.507298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.507298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.507298 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.102 local terms energy: -142.844756 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -524.886722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.886722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.886722 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.016 local terms energy: -146.307266 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -520.998678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.998678 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.884 local terms energy: -142.893292 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -45.575 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -509.429400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.429400 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.390 local terms energy: -145.225720 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -43.786 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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -133.724223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.724223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.724223 (E_RNA) where: Base-Base interactions energy: -47.438 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.381 local terms energy: -85.905311 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -129.838911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.838911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.838911 (E_RNA) where: Base-Base interactions energy: -47.416 where: short stacking energy: -46.289 Base-Backbone interact. energy: -0.296 local terms energy: -82.126489 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -546.716690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.716690 (E_RNA) where: Base-Base interactions energy: -391.993 where: short stacking energy: -152.249 Base-Backbone interact. energy: -1.715 local terms energy: -153.008686 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -44.531 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -553.783367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.783367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783367 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -154.167 Base-Backbone interact. energy: -1.189 local terms energy: -147.737664 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -536.669341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.669341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669341 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.499 local terms energy: -148.983607 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -44.870 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: 168 Temperature: 1.050000 Total energy: -539.624743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.624743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.624743 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.486 local terms energy: -152.045575 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -523.696259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.696259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.696259 (E_RNA) where: Base-Base interactions energy: -380.741 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.733 local terms energy: -142.221723 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -43.040 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -515.423414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.423414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423414 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -140.532 Base-Backbone interact. energy: -1.385 local terms energy: -140.870815 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.923 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -517.045559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.045559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045559 (E_RNA) where: Base-Base interactions energy: -372.056 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.015 local terms energy: -144.974513 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -527.815435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.815435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815435 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -153.068 Base-Backbone interact. energy: -2.555 local terms energy: -143.664850 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -140.313574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.313574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.313574 (E_RNA) where: Base-Base interactions energy: -64.803 where: short stacking energy: -46.743 Base-Backbone interact. energy: 0.765 local terms energy: -76.275463 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: 5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -125.396507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.396507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.396507 (E_RNA) where: Base-Base interactions energy: -34.323 where: short stacking energy: -29.001 Base-Backbone interact. energy: 0.757 local terms energy: -91.830610 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -20.034 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -552.642629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642629 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.820 local terms energy: -149.879069 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -45.278 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -544.599198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.599198 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -151.477 Base-Backbone interact. energy: -1.161 local terms energy: -153.461211 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -46.933 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -548.663829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663829 (E_RNA) where: Base-Base interactions energy: -399.923 where: short stacking energy: -160.433 Base-Backbone interact. energy: 0.127 local terms energy: -148.867078 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -536.813449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.813449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.813449 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.583 local terms energy: -147.751561 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -535.825791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825791 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.785 local terms energy: -145.361213 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.883 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -525.720856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.720856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.720856 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.016 local terms energy: -145.312373 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -506.990672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.990672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990672 (E_RNA) where: Base-Base interactions energy: -371.349 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.100 local terms energy: -135.541036 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -43.318 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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -510.392235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392235 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.002 local terms energy: -138.251927 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -44.016 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -134.943834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.943834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.943834 (E_RNA) where: Base-Base interactions energy: -50.137 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.305 local terms energy: -84.501441 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -120.710558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.710558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.710558 (E_RNA) where: Base-Base interactions energy: -39.726 where: short stacking energy: -27.851 Base-Backbone interact. energy: 1.107 local terms energy: -82.091431 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: 4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -553.318606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318606 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.485 local terms energy: -154.078169 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -535.176412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.176412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.176412 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -148.291 Base-Backbone interact. energy: -1.073 local terms energy: -151.036539 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -544.288490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.288490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.288490 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.084 local terms energy: -150.073043 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.990 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -540.331564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.331564 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.008 local terms energy: -148.777313 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -532.442529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442529 (E_RNA) where: Base-Base interactions energy: -382.230 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.219 local terms energy: -149.993025 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -45.525 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -536.016042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.016042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016042 (E_RNA) where: Base-Base interactions energy: -399.625 where: short stacking energy: -158.010 Base-Backbone interact. energy: -1.035 local terms energy: -135.356379 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -514.069269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.069269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.069269 (E_RNA) where: Base-Base interactions energy: -374.216 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.745 local terms energy: -139.108323 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -503.312294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.312294 (E_RNA) where: Base-Base interactions energy: -372.980 where: short stacking energy: -148.916 Base-Backbone interact. energy: -1.515 local terms energy: -128.817078 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -133.999095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.999095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.999095 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.313 local terms energy: -92.808428 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -120.587908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.587908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.587908 (E_RNA) where: Base-Base interactions energy: -50.785 where: short stacking energy: -42.003 Base-Backbone interact. energy: 2.571 local terms energy: -72.373996 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -0.283 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: 171 Temperature: 0.900000 Total energy: -560.725731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.725731 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -157.779 Base-Backbone interact. energy: -1.897 local terms energy: -155.614010 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -47.584 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -547.258896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258896 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -157.060 Base-Backbone interact. energy: 0.015 local terms energy: -148.471674 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -544.202173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.202173 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -153.109 Base-Backbone interact. energy: -1.564 local terms energy: -151.449520 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -541.755004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.755004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.755004 (E_RNA) where: Base-Base interactions energy: -397.608 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.001 local terms energy: -144.146216 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -44.824 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -538.920032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.920032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.920032 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.009 local terms energy: -149.122077 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -519.489424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.489424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.489424 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.924 local terms energy: -130.603180 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -506.939821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.939821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939821 (E_RNA) where: Base-Base interactions energy: -360.850 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.680 local terms energy: -145.410140 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -489.195605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.195605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.195605 (E_RNA) where: Base-Base interactions energy: -365.212 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.019 local terms energy: -123.964795 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -41.245 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -170.023268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.023268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.023268 (E_RNA) where: Base-Base interactions energy: -91.718 where: short stacking energy: -42.261 Base-Backbone interact. energy: -0.962 local terms energy: -77.343163 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -130.629106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.629106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.629106 (E_RNA) where: Base-Base interactions energy: -53.444 where: short stacking energy: -53.183 Base-Backbone interact. energy: -1.172 local terms energy: -76.013605 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -547.908441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.908441 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -154.157 Base-Backbone interact. energy: -1.613 local terms energy: -149.649646 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -555.359577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.359577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.359577 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.535 local terms energy: -154.773202 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -538.662166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.662166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.662166 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -152.224 Base-Backbone interact. energy: 0.529 local terms energy: -149.458645 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -533.697939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.697939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.697939 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -148.122 Base-Backbone interact. energy: -1.310 local terms energy: -151.534118 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -524.394309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394309 (E_RNA) where: Base-Base interactions energy: -374.278 where: short stacking energy: -145.660 Base-Backbone interact. energy: -1.416 local terms energy: -148.700191 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -522.644491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.644491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.644491 (E_RNA) where: Base-Base interactions energy: -386.359 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.026 local terms energy: -136.259401 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -522.668783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.668783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.668783 (E_RNA) where: Base-Base interactions energy: -381.929 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.624 local terms energy: -140.116148 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.397 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -510.893073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.893073 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.005 local terms energy: -132.331379 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -127.078859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.078859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.078859 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -36.425 Base-Backbone interact. energy: 0.074 local terms energy: -79.722342 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -186.805550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.805550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.805550 (E_RNA) where: Base-Base interactions energy: -111.398 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.759 local terms energy: -74.647716 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -553.958294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.958294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.958294 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.979 local terms energy: -161.776197 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -46.939 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -553.073747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073747 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.985 local terms energy: -155.997574 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -542.327200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.327200 (E_RNA) where: Base-Base interactions energy: -385.482 where: short stacking energy: -148.196 Base-Backbone interact. energy: -1.114 local terms energy: -155.731147 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -46.154 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -537.783878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.783878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.783878 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.817 local terms energy: -142.096323 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -528.829831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829831 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.308 local terms energy: -138.411471 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -537.247353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.247353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247353 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.008 local terms energy: -142.670090 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -508.320724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.320724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.320724 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.045 local terms energy: -143.166670 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -43.565 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: 173 Temperature: 1.250000 Total energy: -511.993710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.993710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993710 (E_RNA) where: Base-Base interactions energy: -372.233 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.287 local terms energy: -139.474210 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -135.205485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.205485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.205485 (E_RNA) where: Base-Base interactions energy: -49.791 where: short stacking energy: -46.099 Base-Backbone interact. energy: 0.294 local terms energy: -85.708528 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -158.181470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.181470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.181470 (E_RNA) where: Base-Base interactions energy: -81.654 where: short stacking energy: -52.825 Base-Backbone interact. energy: 0.545 local terms energy: -77.072725 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: 2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -551.853853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.853853 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.560 local terms energy: -157.626563 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -556.336396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.336396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.336396 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -160.329 Base-Backbone interact. energy: -1.317 local terms energy: -157.801833 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -537.096843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.096843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.096843 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -150.278 Base-Backbone interact. energy: -1.182 local terms energy: -147.959957 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -531.731977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731977 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.007 local terms energy: -150.091607 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -531.182886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.182886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.182886 (E_RNA) where: Base-Base interactions energy: -391.371 where: short stacking energy: -147.384 Base-Backbone interact. energy: -1.143 local terms energy: -138.668960 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -45.693 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -525.853864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.853864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.853864 (E_RNA) where: Base-Base interactions energy: -381.363 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.473 local terms energy: -144.018016 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -522.306028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306028 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.840 local terms energy: -145.380846 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -509.171783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.171783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.171783 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.206 local terms energy: -137.171468 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -44.607 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -132.493929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.493929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.493929 (E_RNA) where: Base-Base interactions energy: -39.810 where: short stacking energy: -37.882 Base-Backbone interact. energy: -0.229 local terms energy: -92.454810 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -138.051968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.051968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.051968 (E_RNA) where: Base-Base interactions energy: -59.504 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.510 local terms energy: -78.037902 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -555.626425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626425 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.002 local terms energy: -158.768734 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -45.376 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -556.648050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648050 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.354 local terms energy: -159.474079 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -46.715 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: 175 Temperature: 1.000000 Total energy: -545.880207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.880207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880207 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.706 local terms energy: -148.620650 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -538.668434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.668434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668434 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.424 local terms energy: -135.921832 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -530.982973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.982973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.982973 (E_RNA) where: Base-Base interactions energy: -381.138 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.706 local terms energy: -149.139317 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -538.466761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466761 (E_RNA) where: Base-Base interactions energy: -388.480 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.295 local terms energy: -149.692199 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -521.943247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.943247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943247 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -145.281 Base-Backbone interact. energy: 0.594 local terms energy: -145.680255 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -515.657888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.657888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.657888 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.016 local terms energy: -144.695486 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -47.094 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -172.011991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.011991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.011991 (E_RNA) where: Base-Base interactions energy: -88.020 where: short stacking energy: -44.726 Base-Backbone interact. energy: 0.393 local terms energy: -84.384957 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -11.942 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -121.628710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.628710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.628710 (E_RNA) where: Base-Base interactions energy: -31.259 where: short stacking energy: -33.812 Base-Backbone interact. energy: 1.017 local terms energy: -91.385920 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -556.212830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.212830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.212830 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -150.957 Base-Backbone interact. energy: -1.059 local terms energy: -159.520675 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -550.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646071 (E_RNA) where: Base-Base interactions energy: -397.144 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.002 local terms energy: -153.499944 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -550.032598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.032598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032598 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.603 local terms energy: -150.598211 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -47.814 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -538.739705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.739705 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -148.913 Base-Backbone interact. energy: -1.121 local terms energy: -151.455897 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -528.328312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.328312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.328312 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.314 local terms energy: -145.000174 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -536.140545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.140545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.140545 (E_RNA) where: Base-Base interactions energy: -386.294 where: short stacking energy: -148.967 Base-Backbone interact. energy: -1.902 local terms energy: -147.944091 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -486.789259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.789259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.789259 (E_RNA) where: Base-Base interactions energy: -346.829 where: short stacking energy: -139.241 Base-Backbone interact. energy: 1.549 local terms energy: -141.508994 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -40.188 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -506.906086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.906086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.906086 (E_RNA) where: Base-Base interactions energy: -367.394 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.033 local terms energy: -139.478431 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -194.067245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.067245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.067245 (E_RNA) where: Base-Base interactions energy: -102.278 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.153 local terms energy: -91.636713 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -126.720124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.720124 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -28.926 Base-Backbone interact. energy: 0.550 local terms energy: -80.014428 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: 2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -554.069389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.069389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.069389 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.001 local terms energy: -151.673300 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -558.454116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454116 (E_RNA) where: Base-Base interactions energy: -404.682 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.020 local terms energy: -153.752000 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -46.668 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -539.151408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.151408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.151408 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.001 local terms energy: -145.854227 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -48.930 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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -548.686527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.686527 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -157.763 Base-Backbone interact. energy: 0.223 local terms energy: -146.688821 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -531.502971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.502971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.502971 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.393 local terms energy: -135.435122 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -501.121630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.121630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.121630 (E_RNA) where: Base-Base interactions energy: -356.454 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.373 local terms energy: -144.294449 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -524.056558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.056558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.056558 (E_RNA) where: Base-Base interactions energy: -376.076 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.132 local terms energy: -147.849295 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -46.787 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -506.560209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.560209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.560209 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -142.010 Base-Backbone interact. energy: 0.233 local terms energy: -134.015147 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -179.414522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.414522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.414522 (E_RNA) where: Base-Base interactions energy: -89.095 where: short stacking energy: -53.725 Base-Backbone interact. energy: 0.656 local terms energy: -90.975601 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -122.293213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.293213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.293213 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.078 local terms energy: -76.881848 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -555.211540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211540 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -149.515 Base-Backbone interact. energy: -1.292 local terms energy: -157.354563 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -46.356 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -558.584588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.584588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584588 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.807 local terms energy: -161.195800 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -544.383496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.383496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.383496 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.773 local terms energy: -153.738874 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -47.727 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -536.773670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773670 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.551 local terms energy: -146.751604 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -530.802781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.802781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.802781 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -148.332 Base-Backbone interact. energy: 0.779 local terms energy: -147.371381 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -46.913 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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -513.322586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.322586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.322586 (E_RNA) where: Base-Base interactions energy: -378.656 where: short stacking energy: -150.591 Base-Backbone interact. energy: -1.308 local terms energy: -133.358771 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -40.211 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: 178 Temperature: 1.200000 Total energy: -506.586892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.586892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.586892 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.032 local terms energy: -145.614845 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -40.609 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -498.989022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.989022 (E_RNA) where: Base-Base interactions energy: -358.428 where: short stacking energy: -130.372 Base-Backbone interact. energy: -0.015 local terms energy: -140.546601 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -41.535 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -131.223670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.223670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.223670 (E_RNA) where: Base-Base interactions energy: -47.242 where: short stacking energy: -34.475 Base-Backbone interact. energy: 0.875 local terms energy: -84.855876 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -131.425817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.425817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.425817 (E_RNA) where: Base-Base interactions energy: -57.466 where: short stacking energy: -39.946 Base-Backbone interact. energy: -0.177 local terms energy: -73.782925 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: 5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -553.233731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233731 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.371 local terms energy: -152.351602 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -556.316026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.316026 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -158.163 Base-Backbone interact. energy: -1.994 local terms energy: -151.092971 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -540.765422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765422 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.058 local terms energy: -147.313867 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -44.100 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -539.357096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.357096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357096 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.314 local terms energy: -148.130896 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -45.130 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -538.165866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.165866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165866 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.696 local terms energy: -149.506070 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -513.101698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.101698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.101698 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -146.048 Base-Backbone interact. energy: -1.747 local terms energy: -142.696138 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -510.459396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.459396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459396 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.128 local terms energy: -134.479017 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -509.714100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714100 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.513 local terms energy: -136.893288 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -130.836407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.836407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.836407 (E_RNA) where: Base-Base interactions energy: -54.518 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.868 local terms energy: -75.451114 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: 2.549 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -123.985437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.985437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.985437 (E_RNA) where: Base-Base interactions energy: -45.328 where: short stacking energy: -38.707 Base-Backbone interact. energy: 0.247 local terms energy: -78.904447 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -555.896139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896139 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -157.554 Base-Backbone interact. energy: -1.068 local terms energy: -156.289363 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.862 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -546.404520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404520 (E_RNA) where: Base-Base interactions energy: -392.611 where: short stacking energy: -153.256 Base-Backbone interact. energy: -1.137 local terms energy: -152.656397 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -542.723766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.723766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723766 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -149.108 Base-Backbone interact. energy: -1.193 local terms energy: -154.700741 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -45.931 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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -540.179491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.179491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.179491 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -149.090 Base-Backbone interact. energy: -1.219 local terms energy: -154.932109 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -46.363 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -527.543318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.543318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.543318 (E_RNA) where: Base-Base interactions energy: -383.355 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.213 local terms energy: -143.974594 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -526.130519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.130519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.130519 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -141.175 Base-Backbone interact. energy: -1.262 local terms energy: -144.923448 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -506.654439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.654439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.654439 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.631 local terms energy: -135.349471 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -515.810112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.810112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810112 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.396 local terms energy: -140.116545 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -44.602 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -131.445020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.445020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.445020 (E_RNA) where: Base-Base interactions energy: -49.490 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.062 local terms energy: -81.893081 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -127.373789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.373789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.373789 (E_RNA) where: Base-Base interactions energy: -52.756 where: short stacking energy: -38.528 Base-Backbone interact. energy: 1.625 local terms energy: -76.242303 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -554.100931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.100931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100931 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -154.461 Base-Backbone interact. energy: -1.252 local terms energy: -150.155980 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -44.513 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -552.080658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080658 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -156.584 Base-Backbone interact. energy: -1.760 local terms energy: -152.562297 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -544.525119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525119 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.338 local terms energy: -151.001347 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -41.642 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -549.504619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.504619 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.708 local terms energy: -157.320383 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -529.655405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655405 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -144.763 Base-Backbone interact. energy: 1.288 local terms energy: -151.984431 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -44.989 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: 181 Temperature: 1.150000 Total energy: -494.694662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.694662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.694662 (E_RNA) where: Base-Base interactions energy: -351.921 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.118 local terms energy: -142.655399 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -511.308014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.308014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.308014 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.838 local terms energy: -140.640571 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -498.743518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.743518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.743518 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.725 local terms energy: -126.060670 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -43.786 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -146.389743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.389743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.389743 (E_RNA) where: Base-Base interactions energy: -69.267 where: short stacking energy: -49.068 Base-Backbone interact. energy: -0.929 local terms energy: -76.193648 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -0.098 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -121.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.892908 (E_RNA) where: Base-Base interactions energy: -51.536 where: short stacking energy: -32.182 Base-Backbone interact. energy: -0.972 local terms energy: -69.384375 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: 3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -554.914439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.914439 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -154.336 Base-Backbone interact. energy: -1.264 local terms energy: -151.553989 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -552.250393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.250393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250393 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -154.881 Base-Backbone interact. energy: -1.703 local terms energy: -158.282213 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -537.380534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380534 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.655 local terms energy: -153.445375 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -45.288 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -541.058824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.058824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058824 (E_RNA) where: Base-Base interactions energy: -395.468 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.074 local terms energy: -145.517316 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -532.916392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.916392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.916392 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.007 local terms energy: -147.252137 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -47.983 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: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -530.597275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.597275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.597275 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.297 local terms energy: -151.521670 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -44.881 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -514.773115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.773115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.773115 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.053 local terms energy: -145.913526 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -518.684927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684927 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.008 local terms energy: -144.034825 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -130.078151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.078151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.078151 (E_RNA) where: Base-Base interactions energy: -43.399 where: short stacking energy: -39.004 Base-Backbone interact. energy: -1.372 local terms energy: -85.307125 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -123.242269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.242269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.242269 (E_RNA) where: Base-Base interactions energy: -45.814 where: short stacking energy: -45.648 Base-Backbone interact. energy: -0.304 local terms energy: -77.123896 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -5.743 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: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -564.344332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344332 (E_RNA) where: Base-Base interactions energy: -402.862 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.434 local terms energy: -161.048025 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -47.520 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -544.164426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.164426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.164426 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -154.374 Base-Backbone interact. energy: 0.725 local terms energy: -154.511328 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -557.549306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549306 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.003 local terms energy: -156.671648 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.406 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: 183 Temperature: 1.050000 Total energy: -534.200264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.200264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.200264 (E_RNA) where: Base-Base interactions energy: -385.510 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.704 local terms energy: -147.985317 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -540.238720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238720 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.312 local terms energy: -150.050649 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -47.466 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -530.413575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.413575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.413575 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -153.313 Base-Backbone interact. energy: -1.202 local terms energy: -147.437478 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -509.147323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.147323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.147323 (E_RNA) where: Base-Base interactions energy: -377.988 where: short stacking energy: -147.247 Base-Backbone interact. energy: 2.332 local terms energy: -133.491115 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -510.125586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.125586 (E_RNA) where: Base-Base interactions energy: -370.906 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.187 local terms energy: -139.033055 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -46.105 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -130.207449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.207449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.207449 (E_RNA) where: Base-Base interactions energy: -47.517 where: short stacking energy: -47.517 Base-Backbone interact. energy: 0.004 local terms energy: -82.694486 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -15.773 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -132.561805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.561805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.561805 (E_RNA) where: Base-Base interactions energy: -55.151 where: short stacking energy: -44.037 Base-Backbone interact. energy: -1.305 local terms energy: -76.105216 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: 5.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -554.976285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976285 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.011 local terms energy: -154.714374 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -552.917796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917796 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -158.002 Base-Backbone interact. energy: -1.336 local terms energy: -152.300224 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -543.417512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.417512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417512 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.456 local terms energy: -140.925112 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -46.111 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -543.858256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.858256 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.430 local terms energy: -147.650680 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -46.557 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -527.830897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.830897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830897 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.543 local terms energy: -142.876854 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.358 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -518.435015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.435015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.435015 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.017 local terms energy: -138.507042 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -45.122 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -512.855741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.855741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855741 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -142.990 Base-Backbone interact. energy: 0.371 local terms energy: -147.047909 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -45.040 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -499.433902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.433902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.433902 (E_RNA) where: Base-Base interactions energy: -363.395 where: short stacking energy: -138.845 Base-Backbone interact. energy: 0.771 local terms energy: -136.809640 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -43.744 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -137.212768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.212768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.212768 (E_RNA) where: Base-Base interactions energy: -58.154 where: short stacking energy: -36.265 Base-Backbone interact. energy: -1.395 local terms energy: -77.664208 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -131.030636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.030636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.030636 (E_RNA) where: Base-Base interactions energy: -53.366 where: short stacking energy: -34.967 Base-Backbone interact. energy: -0.533 local terms energy: -77.131849 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -9.947 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -559.640265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.640265 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -155.122 Base-Backbone interact. energy: -1.809 local terms energy: -166.018045 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -554.258577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.258577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258577 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.859 local terms energy: -152.854914 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -544.831912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.831912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831912 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -155.166 Base-Backbone interact. energy: -1.622 local terms energy: -146.864393 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -47.389 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: 185 Temperature: 1.050000 Total energy: -525.363484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.363484 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.714 local terms energy: -138.977352 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -46.303 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -548.615287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615287 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.727 local terms energy: -149.768486 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -530.500890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.500890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.500890 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -147.245 Base-Backbone interact. energy: 0.475 local terms energy: -151.394133 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -533.854674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.854674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854674 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -145.320 Base-Backbone interact. energy: -1.452 local terms energy: -151.733410 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -45.289 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -499.663590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.663590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663590 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -140.998 Base-Backbone interact. energy: -1.472 local terms energy: -145.525401 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -44.207 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -138.907230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.907230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.907230 (E_RNA) where: Base-Base interactions energy: -56.651 where: short stacking energy: -43.265 Base-Backbone interact. energy: -0.275 local terms energy: -81.980951 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: 3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -139.839487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.839487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.839487 (E_RNA) where: Base-Base interactions energy: -40.804 where: short stacking energy: -35.599 Base-Backbone interact. energy: 2.070 local terms energy: -101.105937 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -559.545507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545507 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.960 local terms energy: -162.066777 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -46.059 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -556.672265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672265 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.260 local terms energy: -156.382412 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -546.307087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307087 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.023 local terms energy: -146.395293 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.795 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -527.684528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.684528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684528 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -151.489 Base-Backbone interact. energy: 1.117 local terms energy: -140.326430 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -533.172565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.172565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172565 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.740 local terms energy: -144.440494 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.480 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -531.006818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.006818 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -150.713 Base-Backbone interact. energy: -1.507 local terms energy: -140.370263 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -46.895 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -508.306898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.306898 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.948 local terms energy: -136.588787 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -44.786 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -524.589751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.589751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.589751 (E_RNA) where: Base-Base interactions energy: -378.637 where: short stacking energy: -143.892 Base-Backbone interact. energy: 2.952 local terms energy: -148.904667 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -154.864187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.864187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.864187 (E_RNA) where: Base-Base interactions energy: -51.076 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.480 local terms energy: -103.307740 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -13.807 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -124.710511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.710511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.710511 (E_RNA) where: Base-Base interactions energy: -45.836 where: short stacking energy: -38.246 Base-Backbone interact. energy: -1.519 local terms energy: -77.355454 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -556.823755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823755 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.628 local terms energy: -156.086058 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -551.791666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.791666 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.119 local terms energy: -146.501132 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -46.188 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: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -549.410013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.410013 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.501 local terms energy: -150.240757 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.800 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: 187 Temperature: 1.050000 Total energy: -529.256699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.256699 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -146.531 Base-Backbone interact. energy: -1.000 local terms energy: -142.844912 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.916 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: 187 Temperature: 1.100000 Total energy: -526.062758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.062758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.062758 (E_RNA) where: Base-Base interactions energy: -384.423 where: short stacking energy: -152.507 Base-Backbone interact. energy: -1.124 local terms energy: -140.515131 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -517.106555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.106555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106555 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.002 local terms energy: -139.317691 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -514.892602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.892602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.892602 (E_RNA) where: Base-Base interactions energy: -370.182 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.370 local terms energy: -144.340453 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -510.276487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276487 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -146.378 Base-Backbone interact. energy: 1.005 local terms energy: -124.374348 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -135.080067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.080067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.080067 (E_RNA) where: Base-Base interactions energy: -51.751 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.495 local terms energy: -82.833866 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: 3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -125.818164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.818164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.818164 (E_RNA) where: Base-Base interactions energy: -47.488 where: short stacking energy: -36.341 Base-Backbone interact. energy: -0.318 local terms energy: -78.011713 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -555.891408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891408 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -156.108 Base-Backbone interact. energy: -1.058 local terms energy: -153.318358 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -545.093771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093771 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -153.783 Base-Backbone interact. energy: -2.128 local terms energy: -152.412369 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.223 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -550.274271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.274271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.274271 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -154.553 Base-Backbone interact. energy: -1.013 local terms energy: -145.686923 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -535.023876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.023876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.023876 (E_RNA) where: Base-Base interactions energy: -390.010 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.004 local terms energy: -145.009940 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -519.448003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.448003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448003 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.021 local terms energy: -151.052801 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -42.158 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -522.844297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.844297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.844297 (E_RNA) where: Base-Base interactions energy: -377.378 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.589 local terms energy: -144.877474 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.167 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -520.763987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.763987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763987 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.881 local terms energy: -144.433548 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -506.300343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.300343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.300343 (E_RNA) where: Base-Base interactions energy: -367.989 where: short stacking energy: -144.754 Base-Backbone interact. energy: -1.102 local terms energy: -137.209247 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -160.582433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.582433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.582433 (E_RNA) where: Base-Base interactions energy: -68.980 where: short stacking energy: -48.178 Base-Backbone interact. energy: 1.042 local terms energy: -92.644698 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -9.291 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: 188 Temperature: 1.350000 Total energy: -135.976087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.976087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.976087 (E_RNA) where: Base-Base interactions energy: -46.657 where: short stacking energy: -45.869 Base-Backbone interact. energy: -1.682 local terms energy: -87.636638 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.083 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -559.722588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.722588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.722588 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -155.856 Base-Backbone interact. energy: -1.592 local terms energy: -159.351900 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -552.959004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.959004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959004 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.500 local terms energy: -156.177788 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -47.421 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -548.952842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952842 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -152.179 Base-Backbone interact. energy: -1.947 local terms energy: -158.507732 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.278 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -521.441070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441070 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.414 local terms energy: -131.481907 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -45.416 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -525.311996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311996 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -150.720 Base-Backbone interact. energy: -1.198 local terms energy: -140.910035 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -529.902274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.902274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.902274 (E_RNA) where: Base-Base interactions energy: -379.205 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.278 local terms energy: -150.419402 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -505.217626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.217626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217626 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.094 local terms energy: -131.908836 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -511.562046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.562046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.562046 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.003 local terms energy: -137.865123 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -46.246 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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -129.340004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.340004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.340004 (E_RNA) where: Base-Base interactions energy: -53.831 where: short stacking energy: -53.521 Base-Backbone interact. energy: -1.006 local terms energy: -74.502728 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -2.365 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: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -129.633933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.633933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.633933 (E_RNA) where: Base-Base interactions energy: -54.695 where: short stacking energy: -47.515 Base-Backbone interact. energy: 0.733 local terms energy: -75.672418 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: 2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -558.848466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.848466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848466 (E_RNA) where: Base-Base interactions energy: -398.244 where: short stacking energy: -159.661 Base-Backbone interact. energy: -1.320 local terms energy: -159.284718 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -561.469363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.469363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.469363 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.004 local terms energy: -161.897335 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -47.701 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -536.016405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016405 (E_RNA) where: Base-Base interactions energy: -390.204 where: short stacking energy: -154.350 Base-Backbone interact. energy: -1.245 local terms energy: -144.567021 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -44.106 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -533.855493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.855493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.855493 (E_RNA) where: Base-Base interactions energy: -386.184 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.435 local terms energy: -147.236243 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -46.760 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -525.592434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.592434 (E_RNA) where: Base-Base interactions energy: -381.623 where: short stacking energy: -148.123 Base-Backbone interact. energy: -0.701 local terms energy: -143.269039 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -526.397301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.397301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.397301 (E_RNA) where: Base-Base interactions energy: -377.721 where: short stacking energy: -149.033 Base-Backbone interact. energy: -1.056 local terms energy: -147.621018 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -43.328 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -519.144571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.144571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.144571 (E_RNA) where: Base-Base interactions energy: -372.055 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.627 local terms energy: -146.462407 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -44.381 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -498.556917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.556917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556917 (E_RNA) where: Base-Base interactions energy: -368.345 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.131 local terms energy: -130.080632 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -154.785424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.785424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.785424 (E_RNA) where: Base-Base interactions energy: -56.709 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.064 local terms energy: -98.012569 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -128.185642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.185642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.185642 (E_RNA) where: Base-Base interactions energy: -47.621 where: short stacking energy: -44.167 Base-Backbone interact. energy: 1.069 local terms energy: -81.634170 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -5.207 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: 191 Temperature: 0.900000 Total energy: -555.916691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916691 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.559 local terms energy: -148.641102 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -45.518 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -556.900818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900818 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.240 local terms energy: -163.174882 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -537.195786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.195786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195786 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.021 local terms energy: -154.685564 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.616 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -533.262129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.262129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.262129 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.201 local terms energy: -146.647954 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -530.584002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.584002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.584002 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.867 local terms energy: -147.235365 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -528.488065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488065 (E_RNA) where: Base-Base interactions energy: -380.470 where: short stacking energy: -144.010 Base-Backbone interact. energy: -1.713 local terms energy: -146.304301 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -535.167193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.167193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.167193 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.688 local terms energy: -152.614799 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -516.606044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.606044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.606044 (E_RNA) where: Base-Base interactions energy: -381.921 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.623 local terms energy: -134.061739 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -135.386066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.386066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.386066 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -34.204 Base-Backbone interact. energy: 0.520 local terms energy: -88.808284 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -157.525551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.525551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.525551 (E_RNA) where: Base-Base interactions energy: -67.259 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.124 local terms energy: -90.142518 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -562.473289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473289 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.908 local terms energy: -156.630768 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -559.998268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998268 (E_RNA) where: Base-Base interactions energy: -404.940 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.002 local terms energy: -155.056205 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.448 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -548.418521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418521 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -149.010 Base-Backbone interact. energy: -1.364 local terms energy: -157.226096 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -44.419 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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -545.084456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.084456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.084456 (E_RNA) where: Base-Base interactions energy: -382.391 where: short stacking energy: -142.767 Base-Backbone interact. energy: -1.369 local terms energy: -161.324476 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -533.946537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.946537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.946537 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -150.849 Base-Backbone interact. energy: -1.177 local terms energy: -155.518728 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -530.333246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333246 (E_RNA) where: Base-Base interactions energy: -376.893 where: short stacking energy: -143.084 Base-Backbone interact. energy: -1.001 local terms energy: -152.438918 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -45.332 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -516.343413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343413 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.600 local terms energy: -138.618509 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -41.689 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -512.688682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.688682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.688682 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -145.434 Base-Backbone interact. energy: 0.514 local terms energy: -141.577436 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -42.857 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: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -132.547086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.547086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.547086 (E_RNA) where: Base-Base interactions energy: -61.933 where: short stacking energy: -46.171 Base-Backbone interact. energy: -0.750 local terms energy: -69.863862 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -12.451 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -115.484129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.484129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.484129 (E_RNA) where: Base-Base interactions energy: -45.085 where: short stacking energy: -29.404 Base-Backbone interact. energy: 1.113 local terms energy: -71.512294 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: 0.380 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -565.254572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254572 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.026 local terms energy: -161.578175 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -548.789603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789603 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -150.093 Base-Backbone interact. energy: -1.954 local terms energy: -153.265748 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -547.831533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.831533 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.484 local terms energy: -155.125550 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -538.031517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.031517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.031517 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.976 local terms energy: -153.271388 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -523.883062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883062 (E_RNA) where: Base-Base interactions energy: -373.291 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.279 local terms energy: -150.312383 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.755 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -525.851209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.851209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.851209 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.012 local terms energy: -145.858032 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -504.537979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.537979 (E_RNA) where: Base-Base interactions energy: -359.735 where: short stacking energy: -132.760 Base-Backbone interact. energy: 1.527 local terms energy: -146.329648 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -42.935 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -510.722561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722561 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -142.883 Base-Backbone interact. energy: -1.151 local terms energy: -132.124421 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -143.794225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.794225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.794225 (E_RNA) where: Base-Base interactions energy: -49.978 where: short stacking energy: -43.911 Base-Backbone interact. energy: -0.740 local terms energy: -93.076388 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: 2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -133.106436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.106436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.106436 (E_RNA) where: Base-Base interactions energy: -55.168 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.205 local terms energy: -77.733783 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -554.103679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103679 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -156.594 Base-Backbone interact. energy: -1.120 local terms energy: -159.444845 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -540.102144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.102144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.102144 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -153.694 Base-Backbone interact. energy: -1.143 local terms energy: -143.881011 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -44.526 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -546.328290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328290 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -151.008 Base-Backbone interact. energy: -1.920 local terms energy: -147.134629 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.350 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -541.621781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.621781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621781 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -151.284 Base-Backbone interact. energy: -1.683 local terms energy: -146.148192 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -536.501986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.501986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.501986 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.608 local terms energy: -156.491986 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -46.743 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -519.707324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.707324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.707324 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -143.686 Base-Backbone interact. energy: -0.242 local terms energy: -140.825915 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -501.135574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.135574 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.028 local terms energy: -132.926887 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -43.157 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -504.789101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.789101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.789101 (E_RNA) where: Base-Base interactions energy: -364.488 where: short stacking energy: -135.979 Base-Backbone interact. energy: 0.141 local terms energy: -140.442336 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -43.633 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -148.514671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.514671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.514671 (E_RNA) where: Base-Base interactions energy: -52.378 where: short stacking energy: -45.257 Base-Backbone interact. energy: -0.117 local terms energy: -96.019699 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -124.522490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.522490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.522490 (E_RNA) where: Base-Base interactions energy: -51.028 where: short stacking energy: -44.262 Base-Backbone interact. energy: -0.119 local terms energy: -73.376077 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -2.464 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -563.952926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.952926 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -162.835 Base-Backbone interact. energy: -1.367 local terms energy: -156.748475 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -548.206031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.206031 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.683 local terms energy: -147.351269 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -549.103171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103171 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.667 local terms energy: -154.341243 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -534.138314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138314 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -152.122 Base-Backbone interact. energy: 0.582 local terms energy: -145.354835 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -524.644990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.644990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.644990 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -147.083 Base-Backbone interact. energy: -1.289 local terms energy: -139.447241 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -520.246044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.246044 (E_RNA) where: Base-Base interactions energy: -379.567 where: short stacking energy: -152.247 Base-Backbone interact. energy: -1.184 local terms energy: -139.495170 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -492.668280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.668280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.668280 (E_RNA) where: Base-Base interactions energy: -359.235 where: short stacking energy: -133.571 Base-Backbone interact. energy: 0.123 local terms energy: -133.555811 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -512.064027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.064027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064027 (E_RNA) where: Base-Base interactions energy: -373.592 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.148 local terms energy: -138.324121 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -135.032738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.032738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.032738 (E_RNA) where: Base-Base interactions energy: -54.455 where: short stacking energy: -52.890 Base-Backbone interact. energy: -0.258 local terms energy: -80.319397 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -124.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.841888 (E_RNA) where: Base-Base interactions energy: -39.467 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.711 local terms energy: -84.663883 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.562 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -556.051641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.051641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.051641 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.142 local terms energy: -157.546592 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.215 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: 196 Temperature: 0.950000 Total energy: -556.220471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220471 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -154.759 Base-Backbone interact. energy: 0.361 local terms energy: -153.974852 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -548.907825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.907825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907825 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.075 local terms energy: -152.063033 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.412 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -529.712941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.712941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712941 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.032 local terms energy: -141.109676 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -41.087 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -543.834322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.834322 (E_RNA) where: Base-Base interactions energy: -384.338 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.428 local terms energy: -159.068253 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -520.459622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.459622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.459622 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.128 local terms energy: -142.736624 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -515.506291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506291 (E_RNA) where: Base-Base interactions energy: -370.023 where: short stacking energy: -145.791 Base-Backbone interact. energy: -1.927 local terms energy: -143.556740 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.520 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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -512.062459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.062459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.062459 (E_RNA) where: Base-Base interactions energy: -375.374 where: short stacking energy: -142.303 Base-Backbone interact. energy: -1.026 local terms energy: -135.662809 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -147.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.652108 (E_RNA) where: Base-Base interactions energy: -61.778 where: short stacking energy: -54.377 Base-Backbone interact. energy: -0.328 local terms energy: -85.545972 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -13.311 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -129.155448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.155448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.155448 (E_RNA) where: Base-Base interactions energy: -53.170 where: short stacking energy: -35.923 Base-Backbone interact. energy: -1.600 local terms energy: -74.386002 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -549.787647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.787647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.787647 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.034 local terms energy: -154.540647 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -557.686706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.686706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686706 (E_RNA) where: Base-Base interactions energy: -403.006 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.839 local terms energy: -153.842015 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -538.373982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373982 (E_RNA) where: Base-Base interactions energy: -381.098 where: short stacking energy: -143.768 Base-Backbone interact. energy: -1.082 local terms energy: -156.193962 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -540.036666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036666 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -153.120 Base-Backbone interact. energy: -1.116 local terms energy: -148.951454 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -523.597562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.597562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.597562 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.339 local terms energy: -153.984738 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -519.472415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.472415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.472415 (E_RNA) where: Base-Base interactions energy: -375.672 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.959 local terms energy: -142.841167 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -42.621 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -505.849068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849068 (E_RNA) where: Base-Base interactions energy: -362.773 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.650 local terms energy: -142.425652 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -44.225 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -510.009865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.009865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.009865 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.209 local terms energy: -134.361130 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -149.913551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.913551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.913551 (E_RNA) where: Base-Base interactions energy: -59.653 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.393 local terms energy: -89.867586 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -121.018197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.018197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.018197 (E_RNA) where: Base-Base interactions energy: -41.052 where: short stacking energy: -32.208 Base-Backbone interact. energy: -0.342 local terms energy: -79.623892 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -559.043664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.043664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043664 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.281 local terms energy: -155.741110 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -551.423517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.423517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423517 (E_RNA) where: Base-Base interactions energy: -396.761 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.516 local terms energy: -154.147269 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.101 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: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -543.935446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.935446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.935446 (E_RNA) where: Base-Base interactions energy: -389.641 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.714 local terms energy: -153.580556 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -527.843301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.843301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843301 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.521 local terms energy: -143.499721 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -537.896161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.896161 (E_RNA) where: Base-Base interactions energy: -380.522 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.725 local terms energy: -156.649256 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -529.416868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416868 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -147.921 Base-Backbone interact. energy: -1.433 local terms energy: -147.493899 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -43.889 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -517.702103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.702103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702103 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -147.254 Base-Backbone interact. energy: -1.471 local terms energy: -138.437646 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -45.659 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: 198 Temperature: 1.250000 Total energy: -499.829473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.829473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.829473 (E_RNA) where: Base-Base interactions energy: -368.750 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.551 local terms energy: -130.528137 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -148.454616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.454616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.454616 (E_RNA) where: Base-Base interactions energy: -45.787 where: short stacking energy: -45.787 Base-Backbone interact. energy: 0.639 local terms energy: -103.306271 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -15.952 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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -125.444495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.444495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.444495 (E_RNA) where: Base-Base interactions energy: -40.045 where: short stacking energy: -33.891 Base-Backbone interact. energy: -0.232 local terms energy: -85.167044 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.417 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -557.178309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.178309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178309 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.001 local terms energy: -160.338973 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -46.416 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: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -547.483331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483331 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.547 local terms energy: -155.496716 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -535.856704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.856704 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.803 local terms energy: -143.773404 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -536.562904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.562904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.562904 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.812 local terms energy: -150.452912 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -531.690432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.690432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.690432 (E_RNA) where: Base-Base interactions energy: -375.820 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.242 local terms energy: -155.628990 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -46.162 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -525.240170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.240170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.240170 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.524 local terms energy: -142.226045 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -47.928 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -516.560612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.560612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.560612 (E_RNA) where: Base-Base interactions energy: -373.644 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.019 local terms energy: -142.897436 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -506.497924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.497924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.497924 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -147.425 Base-Backbone interact. energy: -1.021 local terms energy: -137.913343 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -132.671672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.671672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.671672 (E_RNA) where: Base-Base interactions energy: -57.626 where: short stacking energy: -38.332 Base-Backbone interact. energy: 0.201 local terms energy: -75.247409 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -122.572216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.572216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.572216 (E_RNA) where: Base-Base interactions energy: -49.765 where: short stacking energy: -28.910 Base-Backbone interact. energy: -0.381 local terms energy: -72.426690 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -11.809 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -559.551555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551555 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -164.157 Base-Backbone interact. energy: -1.042 local terms energy: -157.256065 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -45.020 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -550.578802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.578802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578802 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.030 local terms energy: -159.379892 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -545.338594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338594 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.351 local terms energy: -152.479541 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.251 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: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -523.703637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.703637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.703637 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -143.414 Base-Backbone interact. energy: -1.447 local terms energy: -146.717318 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -523.772534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.772534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.772534 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -150.691 Base-Backbone interact. energy: -1.031 local terms energy: -143.223984 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -46.435 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: 200 Temperature: 1.150000 Total energy: -523.405177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.405177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.405177 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.297 local terms energy: -139.003008 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -45.410 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: 200 Temperature: 1.200000 Total energy: -510.385124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.385124 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.313 local terms energy: -145.072449 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -507.014921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.014921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014921 (E_RNA) where: Base-Base interactions energy: -369.065 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.025 local terms energy: -137.925112 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -135.313089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.313089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.313089 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.077 local terms energy: -89.758710 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -118.820997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.820997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.820997 (E_RNA) where: Base-Base interactions energy: -36.701 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.618 local terms energy: -81.501983 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -558.893198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.893198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893198 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.464 local terms energy: -158.183185 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -547.639853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639853 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.776 local terms energy: -151.111378 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -46.918 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -542.600561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.600561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.600561 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.653 local terms energy: -146.284727 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -47.362 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -536.663377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663377 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -151.164 Base-Backbone interact. energy: -1.480 local terms energy: -147.301875 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -525.053174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.053174 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -142.060 Base-Backbone interact. energy: 2.105 local terms energy: -144.472161 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -523.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.719459 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.604 local terms energy: -140.785312 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -519.024927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.024927 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.731 local terms energy: -142.436236 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -45.671 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -493.745659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.745659 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.001 local terms energy: -132.339839 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -41.904 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -138.946404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.946404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.946404 (E_RNA) where: Base-Base interactions energy: -51.116 where: short stacking energy: -50.577 Base-Backbone interact. energy: -0.213 local terms energy: -87.617228 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -122.798302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.798302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.798302 (E_RNA) where: Base-Base interactions energy: -42.233 where: short stacking energy: -40.951 Base-Backbone interact. energy: -0.584 local terms energy: -79.981216 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -552.537291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.537291 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.714 local terms energy: -151.809651 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -551.004854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004854 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.042 local terms energy: -156.067039 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -47.535 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: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -542.680014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.680014 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.129 local terms energy: -145.162028 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -536.777521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.777521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.777521 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -150.028 Base-Backbone interact. energy: -1.414 local terms energy: -142.738021 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -525.889039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889039 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -155.318 Base-Backbone interact. energy: 0.332 local terms energy: -142.256585 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -44.575 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -522.492492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.492492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.492492 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.002 local terms energy: -144.879197 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -523.621538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.621538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.621538 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.525 local terms energy: -145.039289 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -490.104287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.104287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104287 (E_RNA) where: Base-Base interactions energy: -359.507 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.172 local terms energy: -130.425163 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -42.620 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: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -134.022195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.022195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.022195 (E_RNA) where: Base-Base interactions energy: -49.569 where: short stacking energy: -47.497 Base-Backbone interact. energy: -0.681 local terms energy: -83.771923 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -133.736659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.736659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.736659 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -32.325 Base-Backbone interact. energy: -0.150 local terms energy: -83.807043 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -556.151748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.151748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151748 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.355 local terms energy: -149.410690 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -555.419690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419690 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.629 local terms energy: -149.917780 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -550.215715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215715 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -147.811 Base-Backbone interact. energy: -1.295 local terms energy: -159.239263 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -541.722527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.722527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.722527 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.758 local terms energy: -155.661512 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.177 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -538.374758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374758 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.787 local terms energy: -146.566697 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -45.471 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: 203 Temperature: 1.150000 Total energy: -526.971805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.971805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.971805 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.530 local terms energy: -147.675566 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -491.647949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.647949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.647949 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.615 local terms energy: -137.845673 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -508.311615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.311615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.311615 (E_RNA) where: Base-Base interactions energy: -378.704 where: short stacking energy: -146.542 Base-Backbone interact. energy: -1.126 local terms energy: -128.481410 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -135.092804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.092804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.092804 (E_RNA) where: Base-Base interactions energy: -50.905 where: short stacking energy: -47.892 Base-Backbone interact. energy: -0.547 local terms energy: -83.640515 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -141.561308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.561308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.561308 (E_RNA) where: Base-Base interactions energy: -49.446 where: short stacking energy: -48.878 Base-Backbone interact. energy: -0.268 local terms energy: -91.847377 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -548.746726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.746726 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.304 local terms energy: -149.167547 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.884 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -561.703571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.703571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703571 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -157.914 Base-Backbone interact. energy: -1.191 local terms energy: -154.385770 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -46.576 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: 204 Temperature: 1.000000 Total energy: -543.167160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167160 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.619 local terms energy: -156.612994 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -544.030551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.030551 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -154.327 Base-Backbone interact. energy: 1.201 local terms energy: -156.317438 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -533.952627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.952627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952627 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.211 local terms energy: -141.833502 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.986 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: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -528.748907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748907 (E_RNA) where: Base-Base interactions energy: -382.470 where: short stacking energy: -149.578 Base-Backbone interact. energy: -2.034 local terms energy: -144.244294 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -45.337 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: 204 Temperature: 1.200000 Total energy: -509.676916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.676916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.676916 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.497 local terms energy: -137.116151 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -508.523856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.523856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.523856 (E_RNA) where: Base-Base interactions energy: -375.390 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.872 local terms energy: -132.262426 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -46.144 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: 204 Temperature: 1.300000 Total energy: -166.104650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.104650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.104650 (E_RNA) where: Base-Base interactions energy: -75.360 where: short stacking energy: -47.800 Base-Backbone interact. energy: 2.600 local terms energy: -93.344380 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -126.631325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.631325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.631325 (E_RNA) where: Base-Base interactions energy: -49.393 where: short stacking energy: -42.323 Base-Backbone interact. energy: -0.050 local terms energy: -77.188552 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -0.974 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -549.557466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.557466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557466 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.073 local terms energy: -150.195870 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.147 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -552.900663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900663 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.952 local terms energy: -153.897506 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -543.699674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.699674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.699674 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.002 local terms energy: -153.405725 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -531.179633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.179633 (E_RNA) where: Base-Base interactions energy: -382.636 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.286 local terms energy: -148.257279 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -524.517578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.517578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.517578 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.458 local terms energy: -145.597288 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -522.414985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.414985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.414985 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -141.425 Base-Backbone interact. energy: 0.893 local terms energy: -145.756615 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -518.868117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.868117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.868117 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.066 local terms energy: -141.906233 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -43.695 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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -512.839691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.839691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.839691 (E_RNA) where: Base-Base interactions energy: -371.689 where: short stacking energy: -142.363 Base-Backbone interact. energy: -1.424 local terms energy: -139.726906 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -161.110990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.110990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.110990 (E_RNA) where: Base-Base interactions energy: -80.712 where: short stacking energy: -52.410 Base-Backbone interact. energy: 1.880 local terms energy: -82.278473 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -121.662585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.662585 (E_RNA) where: Base-Base interactions energy: -48.484 where: short stacking energy: -40.265 Base-Backbone interact. energy: 1.109 local terms energy: -74.286942 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: 2.411 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: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -565.843868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.843868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843868 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.724 local terms energy: -156.690202 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -554.732083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.732083 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -150.566 Base-Backbone interact. energy: -1.500 local terms energy: -155.161701 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -46.605 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: 206 Temperature: 1.000000 Total energy: -542.854810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854810 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -154.472 Base-Backbone interact. energy: -1.809 local terms energy: -147.586725 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -547.866972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866972 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.412 local terms energy: -145.954470 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.105 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -530.593595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.593595 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.048 local terms energy: -145.014017 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -43.419 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -524.905457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905457 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.001 local terms energy: -147.381089 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -520.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.377477 (E_RNA) where: Base-Base interactions energy: -385.248 where: short stacking energy: -151.126 Base-Backbone interact. energy: -1.071 local terms energy: -134.058646 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -511.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.754984 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.093 local terms energy: -135.711426 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -127.094878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.094878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.094878 (E_RNA) where: Base-Base interactions energy: -35.311 where: short stacking energy: -30.777 Base-Backbone interact. energy: -0.373 local terms energy: -91.411434 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: 1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -129.532642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.532642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.532642 (E_RNA) where: Base-Base interactions energy: -56.002 where: short stacking energy: -37.615 Base-Backbone interact. energy: 2.081 local terms energy: -75.611576 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: 1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -554.525818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525818 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -152.634 Base-Backbone interact. energy: -1.439 local terms energy: -157.508406 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.621 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -548.358024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.358024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358024 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.763 local terms energy: -151.716523 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -550.754216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754216 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -152.813 Base-Backbone interact. energy: -1.491 local terms energy: -151.320901 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -538.183906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.183906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183906 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.010 local terms energy: -145.626455 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -43.777 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -527.678871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.678871 (E_RNA) where: Base-Base interactions energy: -384.231 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.100 local terms energy: -143.347898 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -47.217 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: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -514.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.557939 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.002 local terms energy: -136.216295 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -40.648 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -514.902373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.902373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.902373 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.394 local terms energy: -145.982018 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -515.936738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.936738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936738 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -147.068 Base-Backbone interact. energy: 0.680 local terms energy: -139.117377 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -129.517458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.517458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.517458 (E_RNA) where: Base-Base interactions energy: -44.759 where: short stacking energy: -43.431 Base-Backbone interact. energy: 1.295 local terms energy: -86.053509 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -118.382371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.382371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.382371 (E_RNA) where: Base-Base interactions energy: -35.882 where: short stacking energy: -32.531 Base-Backbone interact. energy: -0.378 local terms energy: -82.122119 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -559.469809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.469809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469809 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.424 local terms energy: -157.637480 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -549.952825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952825 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.522 local terms energy: -154.038356 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -547.368226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.368226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368226 (E_RNA) where: Base-Base interactions energy: -388.822 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.028 local terms energy: -158.518481 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -540.172374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.172374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.172374 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -157.677 Base-Backbone interact. energy: 0.322 local terms energy: -144.374704 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -45.692 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -530.417572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.417572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.417572 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -151.607 Base-Backbone interact. energy: 0.700 local terms energy: -139.409711 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -40.840 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -516.393960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.393960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.393960 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -149.868 Base-Backbone interact. energy: -1.610 local terms energy: -137.915498 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -46.756 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -513.942376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.942376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.942376 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -145.909 Base-Backbone interact. energy: 3.945 local terms energy: -141.962415 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -509.007889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.007889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.007889 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.013 local terms energy: -134.077595 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -43.835 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -138.409130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.409130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.409130 (E_RNA) where: Base-Base interactions energy: -45.086 where: short stacking energy: -22.463 Base-Backbone interact. energy: -0.469 local terms energy: -92.854327 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -125.637618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.637618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.637618 (E_RNA) where: Base-Base interactions energy: -41.119 where: short stacking energy: -35.997 Base-Backbone interact. energy: 1.295 local terms energy: -85.813577 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -561.632702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632702 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.374 local terms energy: -161.653895 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.679 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: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -548.940098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.940098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940098 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -155.158 Base-Backbone interact. energy: 0.034 local terms energy: -150.478751 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -543.174603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.174603 (E_RNA) where: Base-Base interactions energy: -391.797 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.001 local terms energy: -151.376614 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -43.521 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -532.637002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.637002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.637002 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -146.537 Base-Backbone interact. energy: -1.849 local terms energy: -143.425235 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -533.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229450 (E_RNA) where: Base-Base interactions energy: -378.815 where: short stacking energy: -148.819 Base-Backbone interact. energy: -1.068 local terms energy: -153.347176 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -519.234273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.234273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234273 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.344 local terms energy: -142.635683 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -44.785 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: 209 Temperature: 1.200000 Total energy: -525.133065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133065 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.633 local terms energy: -145.644916 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -509.345861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345861 (E_RNA) where: Base-Base interactions energy: -364.786 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.471 local terms energy: -144.088377 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -183.863524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.863524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.863524 (E_RNA) where: Base-Base interactions energy: -111.752 where: short stacking energy: -55.396 Base-Backbone interact. energy: -1.503 local terms energy: -70.608637 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: 2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -115.426785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.426785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.426785 (E_RNA) where: Base-Base interactions energy: -37.010 where: short stacking energy: -33.763 Base-Backbone interact. energy: -0.468 local terms energy: -77.948770 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: 4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -561.664062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664062 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -157.040 Base-Backbone interact. energy: -1.239 local terms energy: -158.915245 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -47.095 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -550.821916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.821916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821916 (E_RNA) where: Base-Base interactions energy: -394.620 where: short stacking energy: -154.218 Base-Backbone interact. energy: -1.974 local terms energy: -154.227961 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -542.138939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138939 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -146.015 Base-Backbone interact. energy: -1.521 local terms energy: -155.692436 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -531.783962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.783962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783962 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -149.119 Base-Backbone interact. energy: -1.965 local terms energy: -146.364319 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -45.596 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -524.619579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.619579 (E_RNA) where: Base-Base interactions energy: -387.666 where: short stacking energy: -153.137 Base-Backbone interact. energy: 0.177 local terms energy: -137.130524 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -46.608 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -521.353401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.353401 (E_RNA) where: Base-Base interactions energy: -377.796 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.770 local terms energy: -142.787390 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -539.662786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662786 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.002 local terms energy: -147.302329 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -517.763081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.763081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.763081 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.060 local terms energy: -148.179367 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -155.235846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.235846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.235846 (E_RNA) where: Base-Base interactions energy: -71.897 where: short stacking energy: -52.235 Base-Backbone interact. energy: -1.362 local terms energy: -81.977212 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -123.093963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.093963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.093963 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.698 local terms energy: -83.499524 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -13.243 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -557.278515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.278515 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.625 local terms energy: -154.463222 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -544.273289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.273289 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.201 local terms energy: -150.326987 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -540.797229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797229 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -152.701 Base-Backbone interact. energy: -2.062 local terms energy: -153.107551 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -536.277091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.277091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.277091 (E_RNA) where: Base-Base interactions energy: -383.479 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.078 local terms energy: -152.719799 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -42.928 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -523.481035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.481035 (E_RNA) where: Base-Base interactions energy: -377.084 where: short stacking energy: -146.674 Base-Backbone interact. energy: -1.462 local terms energy: -144.934545 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -44.453 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -515.210349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.210349 (E_RNA) where: Base-Base interactions energy: -380.939 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.006 local terms energy: -134.265393 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -527.691297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.691297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.691297 (E_RNA) where: Base-Base interactions energy: -378.376 where: short stacking energy: -149.109 Base-Backbone interact. energy: -1.632 local terms energy: -147.683074 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -45.997 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: 211 Temperature: 1.250000 Total energy: -505.803607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.803607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.803607 (E_RNA) where: Base-Base interactions energy: -360.337 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.475 local terms energy: -144.992008 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -132.703786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.703786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.703786 (E_RNA) where: Base-Base interactions energy: -55.693 where: short stacking energy: -43.942 Base-Backbone interact. energy: 0.383 local terms energy: -77.394319 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: 2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -134.768424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.768424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.768424 (E_RNA) where: Base-Base interactions energy: -49.650 where: short stacking energy: -41.896 Base-Backbone interact. energy: -0.727 local terms energy: -84.391118 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -556.531065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531065 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -158.599 Base-Backbone interact. energy: -1.861 local terms energy: -160.693272 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -47.402 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -544.730571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.730571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730571 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -147.713 Base-Backbone interact. energy: -1.120 local terms energy: -151.466288 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -546.375942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.375942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375942 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -144.717 Base-Backbone interact. energy: -1.269 local terms energy: -158.267653 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -541.269301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.269301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.269301 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -151.586 Base-Backbone interact. energy: -1.111 local terms energy: -148.037941 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -529.929490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929490 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.635 local terms energy: -144.189099 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -513.074167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.074167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074167 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.312 local terms energy: -134.839904 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -43.771 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -516.185899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.185899 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -147.113 Base-Backbone interact. energy: -1.311 local terms energy: -139.210689 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -497.069281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.069281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.069281 (E_RNA) where: Base-Base interactions energy: -360.083 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.862 local terms energy: -136.123661 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -137.658928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.658928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.658928 (E_RNA) where: Base-Base interactions energy: -63.618 where: short stacking energy: -48.903 Base-Backbone interact. energy: 0.165 local terms energy: -74.205444 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -134.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.008494 (E_RNA) where: Base-Base interactions energy: -46.649 where: short stacking energy: -40.997 Base-Backbone interact. energy: -1.572 local terms energy: -85.788028 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -563.933777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.933777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933777 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.400 local terms energy: -160.241235 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -553.313228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313228 (E_RNA) where: Base-Base interactions energy: -398.889 where: short stacking energy: -152.314 Base-Backbone interact. energy: -1.174 local terms energy: -153.250037 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -542.772724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.772724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.772724 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.624 local terms energy: -153.085634 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.743 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -536.333566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.333566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.333566 (E_RNA) where: Base-Base interactions energy: -388.817 where: short stacking energy: -150.999 Base-Backbone interact. energy: -1.407 local terms energy: -146.109371 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -531.426726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.426726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.426726 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -152.836 Base-Backbone interact. energy: 0.696 local terms energy: -145.077562 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -45.469 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -529.946506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.946506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.946506 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.087 local terms energy: -141.004151 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -517.157954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.157954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157954 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.053 local terms energy: -138.029456 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -505.818591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.818591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.818591 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -145.505 Base-Backbone interact. energy: 0.614 local terms energy: -137.469147 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -44.257 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -154.920589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.920589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.920589 (E_RNA) where: Base-Base interactions energy: -68.273 where: short stacking energy: -52.477 Base-Backbone interact. energy: -0.941 local terms energy: -85.706797 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -126.153304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.153304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.153304 (E_RNA) where: Base-Base interactions energy: -57.936 where: short stacking energy: -39.330 Base-Backbone interact. energy: -0.314 local terms energy: -67.902628 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -550.982370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982370 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.678 local terms energy: -149.369155 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -550.777160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777160 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.285 local terms energy: -152.260167 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.752 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: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -542.390972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.390972 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -156.155 Base-Backbone interact. energy: -1.299 local terms energy: -139.967661 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -44.721 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -533.058923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.058923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.058923 (E_RNA) where: Base-Base interactions energy: -386.131 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.621 local terms energy: -146.306331 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -528.134955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.134955 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.151 local terms energy: -145.219253 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -44.815 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -522.475404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.475404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.475404 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.785 local terms energy: -135.082896 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.569 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -509.640922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.640922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.640922 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.007 local terms energy: -137.679149 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.448099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.448099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448099 (E_RNA) where: Base-Base interactions energy: -368.566 where: short stacking energy: -140.468 Base-Backbone interact. energy: -1.631 local terms energy: -138.250926 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -134.048763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.048763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.048763 (E_RNA) where: Base-Base interactions energy: -38.512 where: short stacking energy: -37.687 Base-Backbone interact. energy: -0.202 local terms energy: -95.334559 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -143.033072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.033072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.033072 (E_RNA) where: Base-Base interactions energy: -67.190 where: short stacking energy: -43.322 Base-Backbone interact. energy: -0.240 local terms energy: -75.603300 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -553.067973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.067973 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.693 local terms energy: -157.031981 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -542.104592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104592 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.387 local terms energy: -149.179010 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -45.070 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -538.308367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.308367 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -154.323 Base-Backbone interact. energy: -1.800 local terms energy: -150.365654 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -44.946 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -533.922532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.922532 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.001 local terms energy: -143.680174 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -529.705975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.705975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.705975 (E_RNA) where: Base-Base interactions energy: -378.707 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.003 local terms energy: -150.996087 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.829 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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -523.240624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.240624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240624 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -144.150 Base-Backbone interact. energy: 1.345 local terms energy: -144.635871 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -517.658607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.658607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658607 (E_RNA) where: Base-Base interactions energy: -384.908 where: short stacking energy: -150.155 Base-Backbone interact. energy: -1.328 local terms energy: -131.422426 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.474 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -500.148775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.148775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.148775 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.005 local terms energy: -139.580464 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -162.579165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.579165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.579165 (E_RNA) where: Base-Base interactions energy: -72.854 where: short stacking energy: -42.309 Base-Backbone interact. energy: -1.574 local terms energy: -88.151283 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -128.266453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.266453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.266453 (E_RNA) where: Base-Base interactions energy: -38.582 where: short stacking energy: -27.961 Base-Backbone interact. energy: 0.666 local terms energy: -90.350673 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: 1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -555.529175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529175 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.661 local terms energy: -158.846983 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -550.600281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600281 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -156.471 Base-Backbone interact. energy: -2.092 local terms energy: -156.428975 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -532.385993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.385993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.385993 (E_RNA) where: Base-Base interactions energy: -379.682 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.688 local terms energy: -152.015931 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -46.230 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: 216 Temperature: 1.050000 Total energy: -540.270239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.270239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270239 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -150.308 Base-Backbone interact. energy: 0.016 local terms energy: -148.600016 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.212 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -526.394753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.394753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.394753 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -146.997 Base-Backbone interact. energy: 0.894 local terms energy: -142.731969 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -524.698795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.698795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.698795 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.455 local terms energy: -142.086205 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -44.887 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -518.220638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.220638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.220638 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.006 local terms energy: -140.419501 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.095 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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -493.945317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.945317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.945317 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.575 local terms energy: -129.378572 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -45.268 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -143.581517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.581517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.581517 (E_RNA) where: Base-Base interactions energy: -62.840 where: short stacking energy: -51.461 Base-Backbone interact. energy: 1.223 local terms energy: -81.964357 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -123.129189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.129189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.129189 (E_RNA) where: Base-Base interactions energy: -50.306 where: short stacking energy: -33.971 Base-Backbone interact. energy: -1.281 local terms energy: -71.541600 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: 5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -553.762667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762667 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -156.413 Base-Backbone interact. energy: -2.596 local terms energy: -157.212828 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -46.582 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -547.411254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411254 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.194 local terms energy: -155.789493 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.273 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -544.588766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.588766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.588766 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -153.488 Base-Backbone interact. energy: -1.520 local terms energy: -144.880786 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -538.842109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.842109 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.324 local terms energy: -150.453852 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -529.029737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.029737 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.177 local terms energy: -144.355652 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -527.175412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.175412 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.370 local terms energy: -145.576098 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -519.245636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245636 (E_RNA) where: Base-Base interactions energy: -376.039 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.016 local terms energy: -143.190578 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -486.417176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.417176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.417176 (E_RNA) where: Base-Base interactions energy: -365.282 where: short stacking energy: -138.611 Base-Backbone interact. energy: -1.248 local terms energy: -119.887553 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -42.826 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -138.538476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.538476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.538476 (E_RNA) where: Base-Base interactions energy: -48.307 where: short stacking energy: -35.875 Base-Backbone interact. energy: -0.342 local terms energy: -89.889585 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -130.544866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.544866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.544866 (E_RNA) where: Base-Base interactions energy: -38.650 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.403 local terms energy: -91.491755 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 4.002 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -561.139731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139731 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -154.599 Base-Backbone interact. energy: -2.130 local terms energy: -156.432371 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.942 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -551.015602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015602 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.543 local terms energy: -154.555622 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.494 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: 218 Temperature: 1.000000 Total energy: -540.942691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.942691 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.291 local terms energy: -140.782775 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.480 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -534.321473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321473 (E_RNA) where: Base-Base interactions energy: -380.059 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.403 local terms energy: -153.860060 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -534.774386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.774386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.774386 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.744 local terms energy: -154.742236 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -42.800 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: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -533.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.692156 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.164 local terms energy: -154.100455 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.743 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: 218 Temperature: 1.200000 Total energy: -504.768456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.768456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768456 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.393 local terms energy: -138.146250 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -499.617478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.617478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.617478 (E_RNA) where: Base-Base interactions energy: -355.196 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.089 local terms energy: -144.332720 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -44.509 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -130.050431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.050431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.050431 (E_RNA) where: Base-Base interactions energy: -52.102 where: short stacking energy: -40.964 Base-Backbone interact. energy: -0.461 local terms energy: -77.486536 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -2.983 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -120.667843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.667843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.667843 (E_RNA) where: Base-Base interactions energy: -54.919 where: short stacking energy: -39.011 Base-Backbone interact. energy: -0.170 local terms energy: -65.579746 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -10.384 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -553.767274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.767274 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.229 local terms energy: -156.095778 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -556.288770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288770 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -156.347 Base-Backbone interact. energy: -1.808 local terms energy: -157.163839 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -45.849 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: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -551.248422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.248422 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -151.346 Base-Backbone interact. energy: 0.968 local terms energy: -158.744531 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -542.502303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.502303 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -152.211 Base-Backbone interact. energy: -1.345 local terms energy: -143.844701 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -530.720117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.720117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.720117 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.591 local terms energy: -156.208545 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -45.753 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -517.830914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.830914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830914 (E_RNA) where: Base-Base interactions energy: -380.418 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.219 local terms energy: -137.193606 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -43.744 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -521.339900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.339900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.339900 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.257 local terms energy: -153.347904 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -523.163148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.163148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163148 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.470 local terms energy: -147.413834 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -127.450578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.450578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.450578 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -29.038 Base-Backbone interact. energy: 0.139 local terms energy: -81.192322 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: 6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -141.137113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.137113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.137113 (E_RNA) where: Base-Base interactions energy: -47.551 where: short stacking energy: -45.093 Base-Backbone interact. energy: -1.043 local terms energy: -92.543448 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -563.327616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.327616 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -160.917 Base-Backbone interact. energy: -1.772 local terms energy: -158.540731 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -552.011791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011791 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -146.410 Base-Backbone interact. energy: -1.200 local terms energy: -162.676725 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -541.095950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095950 (E_RNA) where: Base-Base interactions energy: -388.397 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.430 local terms energy: -152.269659 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -536.047990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.047990 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.009 local terms energy: -144.407075 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -42.625 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -538.288647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.288647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.288647 (E_RNA) where: Base-Base interactions energy: -386.175 where: short stacking energy: -146.638 Base-Backbone interact. energy: -1.342 local terms energy: -150.772007 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -44.943 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -524.811764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.811764 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.276 local terms energy: -147.913061 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -518.372864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372864 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.622 local terms energy: -138.391629 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -43.886 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -509.649090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649090 (E_RNA) where: Base-Base interactions energy: -370.570 where: short stacking energy: -141.697 Base-Backbone interact. energy: -1.355 local terms energy: -137.723980 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -44.749 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -126.220558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.220558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.220558 (E_RNA) where: Base-Base interactions energy: -48.256 where: short stacking energy: -42.270 Base-Backbone interact. energy: -0.184 local terms energy: -77.779744 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -147.253042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.253042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.253042 (E_RNA) where: Base-Base interactions energy: -66.239 where: short stacking energy: -51.939 Base-Backbone interact. energy: 1.181 local terms energy: -82.194529 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -560.861935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.861935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861935 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.715 local terms energy: -168.486805 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -47.255 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: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -556.452519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.452519 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -154.082 Base-Backbone interact. energy: -1.602 local terms energy: -161.089925 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -537.716206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.716206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.716206 (E_RNA) where: Base-Base interactions energy: -384.186 where: short stacking energy: -146.038 Base-Backbone interact. energy: 0.440 local terms energy: -153.970525 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.370 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -538.111955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.111955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111955 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.588 local terms energy: -140.066737 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -46.462 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -536.711733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.711733 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.841 local terms energy: -135.268481 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -524.430609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.430609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.430609 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.019 local terms energy: -142.546427 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -509.487941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.487941 (E_RNA) where: Base-Base interactions energy: -371.230 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.588 local terms energy: -137.670011 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -518.322174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.322174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.322174 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.250 local terms energy: -149.325919 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -45.059 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: 221 Temperature: 1.300000 Total energy: -188.876770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.876770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.876770 (E_RNA) where: Base-Base interactions energy: -88.385 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.326 local terms energy: -100.165866 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -8.915 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -144.888459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.888459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.888459 (E_RNA) where: Base-Base interactions energy: -65.719 where: short stacking energy: -52.796 Base-Backbone interact. energy: 0.509 local terms energy: -79.678692 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -1.164 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: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -554.969234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969234 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.208 local terms energy: -148.951375 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -46.366 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -541.799589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.799589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.799589 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -149.145 Base-Backbone interact. energy: -1.926 local terms energy: -147.877689 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -44.570 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -543.297529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.297529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297529 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -152.941 Base-Backbone interact. energy: -2.297 local terms energy: -146.506243 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -47.181 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -547.040966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040966 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.720 local terms energy: -155.166868 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.479 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: 222 Temperature: 1.100000 Total energy: -529.609861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609861 (E_RNA) where: Base-Base interactions energy: -390.217 where: short stacking energy: -151.253 Base-Backbone interact. energy: -1.265 local terms energy: -138.127278 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -47.830 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -526.274150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.274150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.274150 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -151.989 Base-Backbone interact. energy: 0.763 local terms energy: -142.734290 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -517.358987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358987 (E_RNA) where: Base-Base interactions energy: -380.002 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.004 local terms energy: -137.353048 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -491.192028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.192028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192028 (E_RNA) where: Base-Base interactions energy: -356.642 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.088 local terms energy: -134.461309 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -137.251476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.251476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.251476 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.606 local terms energy: -69.548123 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -1.966 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -118.192689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.192689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.192689 (E_RNA) where: Base-Base interactions energy: -48.752 where: short stacking energy: -28.659 Base-Backbone interact. energy: -0.591 local terms energy: -68.849311 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -557.549614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549614 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -158.691 Base-Backbone interact. energy: -2.076 local terms energy: -157.573014 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -46.484 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -556.445073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.445073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445073 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.304 local terms energy: -150.191599 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -47.175 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -542.105128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.105128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105128 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.408 local terms energy: -153.332084 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -545.740618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.740618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.740618 (E_RNA) where: Base-Base interactions energy: -392.160 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.938 local terms energy: -152.642997 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.801 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -533.707400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.707400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.707400 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.991 local terms energy: -138.711387 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -522.668789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.668789 (E_RNA) where: Base-Base interactions energy: -375.245 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.734 local terms energy: -146.689222 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -43.771 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -522.631247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.631247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.631247 (E_RNA) where: Base-Base interactions energy: -381.221 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.233 local terms energy: -141.177179 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -42.332 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -496.863426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.863426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.863426 (E_RNA) where: Base-Base interactions energy: -361.883 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.013 local terms energy: -134.967659 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -137.657491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.657491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.657491 (E_RNA) where: Base-Base interactions energy: -49.986 where: short stacking energy: -48.394 Base-Backbone interact. energy: -0.322 local terms energy: -87.349528 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -115.422410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.422410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.422410 (E_RNA) where: Base-Base interactions energy: -31.759 where: short stacking energy: -19.302 Base-Backbone interact. energy: 1.129 local terms energy: -84.791821 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -559.876387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876387 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -159.449 Base-Backbone interact. energy: -1.206 local terms energy: -162.149178 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -555.839974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839974 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -154.810 Base-Backbone interact. energy: -1.336 local terms energy: -149.838455 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -46.590 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -540.422104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.422104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.422104 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.023 local terms energy: -153.366868 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -540.800191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.800191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.800191 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.852 local terms energy: -150.087988 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -529.728043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.728043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728043 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.026 local terms energy: -141.396765 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -44.001 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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -527.734894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.734894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.734894 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.674 local terms energy: -143.860677 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -527.518704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.518704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.518704 (E_RNA) where: Base-Base interactions energy: -379.566 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.606 local terms energy: -147.347627 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -513.161627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.161627 (E_RNA) where: Base-Base interactions energy: -377.554 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.517 local terms energy: -135.091414 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -134.924136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.924136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.924136 (E_RNA) where: Base-Base interactions energy: -44.252 where: short stacking energy: -43.914 Base-Backbone interact. energy: -0.217 local terms energy: -90.455466 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -123.633840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.633840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.633840 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -24.411 Base-Backbone interact. energy: -0.523 local terms energy: -89.083182 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -557.863768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863768 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -152.280 Base-Backbone interact. energy: -1.354 local terms energy: -160.332850 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -546.065251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065251 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.162 local terms energy: -156.099300 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -541.054963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054963 (E_RNA) where: Base-Base interactions energy: -381.032 where: short stacking energy: -142.968 Base-Backbone interact. energy: -1.270 local terms energy: -158.752033 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -543.276113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.276113 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.501 local terms energy: -145.028493 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -47.166 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: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -524.214602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.214602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.214602 (E_RNA) where: Base-Base interactions energy: -376.647 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.221 local terms energy: -147.346767 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -517.121759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.121759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.121759 (E_RNA) where: Base-Base interactions energy: -376.579 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.478 local terms energy: -140.064441 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -514.398389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.398389 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.041 local terms energy: -149.786942 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -46.653 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -503.516865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.516865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516865 (E_RNA) where: Base-Base interactions energy: -360.054 where: short stacking energy: -137.547 Base-Backbone interact. energy: -0.431 local terms energy: -143.031721 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -141.069856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.069856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.069856 (E_RNA) where: Base-Base interactions energy: -44.694 where: short stacking energy: -39.776 Base-Backbone interact. energy: -0.271 local terms energy: -96.104550 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -4.206 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -132.941521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.941521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.941521 (E_RNA) where: Base-Base interactions energy: -52.637 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.616 local terms energy: -79.688347 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -1.409 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -551.312193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312193 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -156.659 Base-Backbone interact. energy: -1.062 local terms energy: -151.476571 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -46.890 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -544.109292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.109292 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.720 local terms energy: -162.431902 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -548.401451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.401451 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.001 local terms energy: -155.760240 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -536.134787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.134787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.134787 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -144.249 Base-Backbone interact. energy: -1.625 local terms energy: -153.632275 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.048 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -537.510427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.510427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.510427 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.652 local terms energy: -147.670101 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -523.197824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.197824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.197824 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.001 local terms energy: -143.122230 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -518.502057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502057 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -145.438 Base-Backbone interact. energy: -1.313 local terms energy: -144.639458 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -523.979394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.979394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.979394 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.706 local terms energy: -142.553813 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -142.357749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.357749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.357749 (E_RNA) where: Base-Base interactions energy: -53.632 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.180 local terms energy: -88.546160 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -129.625176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.625176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.625176 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -36.501 Base-Backbone interact. energy: -0.967 local terms energy: -83.814548 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -555.798017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.798017 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.978 local terms energy: -158.511413 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -546.853151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.853151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.853151 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.243 local terms energy: -157.105527 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -542.021694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.021694 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -149.497 Base-Backbone interact. energy: -1.429 local terms energy: -150.925963 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -540.525195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.525195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.525195 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.003 local terms energy: -154.326553 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -529.282847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.282847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.282847 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -152.467 Base-Backbone interact. energy: -1.756 local terms energy: -138.210421 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.643 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -522.247118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.247118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.247118 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.005 local terms energy: -136.360065 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -511.705327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.705327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.705327 (E_RNA) where: Base-Base interactions energy: -384.772 where: short stacking energy: -153.642 Base-Backbone interact. energy: 0.365 local terms energy: -127.298211 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -503.843233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.843233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.843233 (E_RNA) where: Base-Base interactions energy: -365.843 where: short stacking energy: -146.464 Base-Backbone interact. energy: -1.284 local terms energy: -136.716327 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -44.231 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -135.268275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.268275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.268275 (E_RNA) where: Base-Base interactions energy: -73.455 where: short stacking energy: -30.855 Base-Backbone interact. energy: 1.172 local terms energy: -62.985739 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: 9.972 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: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -129.409528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.409528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.409528 (E_RNA) where: Base-Base interactions energy: -39.745 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.711 local terms energy: -88.954038 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -557.458894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.458894 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -157.413 Base-Backbone interact. energy: -1.292 local terms energy: -153.198418 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -556.038740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.038740 (E_RNA) where: Base-Base interactions energy: -398.328 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.230 local terms energy: -157.480371 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -535.216999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.216999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216999 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.287 local terms energy: -155.860317 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -530.507818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.507818 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.003 local terms energy: -153.970427 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -534.951658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.951658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.951658 (E_RNA) where: Base-Base interactions energy: -387.909 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.191 local terms energy: -146.851662 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -524.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.583149 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.008 local terms energy: -151.712160 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -518.401918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.401918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.401918 (E_RNA) where: Base-Base interactions energy: -377.339 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.440 local terms energy: -140.622990 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -490.322823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.322823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.322823 (E_RNA) where: Base-Base interactions energy: -362.669 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.196 local terms energy: -127.457565 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -40.761 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: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -126.823381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.823381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.823381 (E_RNA) where: Base-Base interactions energy: -44.325 where: short stacking energy: -44.425 Base-Backbone interact. energy: 4.892 local terms energy: -87.390728 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -10.040 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -152.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.336899 (E_RNA) where: Base-Base interactions energy: -76.286 where: short stacking energy: -37.629 Base-Backbone interact. energy: -2.033 local terms energy: -74.018227 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -555.524043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524043 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -154.064 Base-Backbone interact. energy: -1.409 local terms energy: -149.161609 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -555.945002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.945002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.945002 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.284 local terms energy: -156.292957 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -538.892145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.892145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.892145 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.530 local terms energy: -149.463938 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.150 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -538.961649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.961649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961649 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -149.881 Base-Backbone interact. energy: 0.355 local terms energy: -149.247119 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -45.427 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -532.423760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.423760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423760 (E_RNA) where: Base-Base interactions energy: -385.411 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.863 local terms energy: -146.150288 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -43.615 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -531.881768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.881768 (E_RNA) where: Base-Base interactions energy: -386.756 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.862 local terms energy: -144.264303 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -45.068 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -514.730850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.730850 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -140.004 Base-Backbone interact. energy: 0.504 local terms energy: -144.130596 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -507.203732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.203732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.203732 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -137.235 Base-Backbone interact. energy: -1.344 local terms energy: -139.927062 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -45.950 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -145.682675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.682675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.682675 (E_RNA) where: Base-Base interactions energy: -63.038 where: short stacking energy: -51.184 Base-Backbone interact. energy: -1.913 local terms energy: -80.731005 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -4.689 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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -114.523742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.523742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.523742 (E_RNA) where: Base-Base interactions energy: -33.210 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.818 local terms energy: -80.495766 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: 3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -553.710890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.710890 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -157.101 Base-Backbone interact. energy: -2.208 local terms energy: -152.315413 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -552.335757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335757 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.365 local terms energy: -152.869757 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -45.404 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -546.260276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260276 (E_RNA) where: Base-Base interactions energy: -391.312 where: short stacking energy: -151.744 Base-Backbone interact. energy: -1.814 local terms energy: -153.134489 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -45.516 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: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -541.349695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349695 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.220 local terms energy: -152.544888 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -47.812 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -528.223351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223351 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -150.652 Base-Backbone interact. energy: -1.235 local terms energy: -141.850914 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -45.114 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -518.160808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.160808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.160808 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -144.582 Base-Backbone interact. energy: -1.596 local terms energy: -141.935036 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -43.830 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -513.627593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.627593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.627593 (E_RNA) where: Base-Base interactions energy: -372.708 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.815 local terms energy: -140.103976 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -45.659 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -521.196612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196612 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.602 local terms energy: -141.557834 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -137.437028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.437028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.437028 (E_RNA) where: Base-Base interactions energy: -50.623 where: short stacking energy: -32.506 Base-Backbone interact. energy: -0.361 local terms energy: -86.453034 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -0.880 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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -117.235527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.235527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.235527 (E_RNA) where: Base-Base interactions energy: -42.342 where: short stacking energy: -23.642 Base-Backbone interact. energy: 0.195 local terms energy: -75.088227 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: 6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -552.900985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900985 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -151.767 Base-Backbone interact. energy: -2.001 local terms energy: -159.356156 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -552.116895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.116895 (E_RNA) where: Base-Base interactions energy: -395.925 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.003 local terms energy: -156.189198 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -543.101960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101960 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -148.846 Base-Backbone interact. energy: -1.404 local terms energy: -149.615188 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -543.029146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.029146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029146 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.738 local terms energy: -147.252473 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -532.646044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.646044 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.550 local terms energy: -143.040286 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -43.957 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -520.138982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.138982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.138982 (E_RNA) where: Base-Base interactions energy: -380.163 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.110 local terms energy: -139.865505 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -520.495893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.495893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.495893 (E_RNA) where: Base-Base interactions energy: -381.946 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.504 local terms energy: -138.046016 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -506.423016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423016 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -136.506 Base-Backbone interact. energy: 0.444 local terms energy: -140.926160 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.542 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -138.070869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.070869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.070869 (E_RNA) where: Base-Base interactions energy: -57.728 where: short stacking energy: -57.221 Base-Backbone interact. energy: -0.842 local terms energy: -79.500520 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -7.132 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -138.652567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.652567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.652567 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -44.747 Base-Backbone interact. energy: -0.503 local terms energy: -70.217741 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -556.504557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504557 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -155.000 Base-Backbone interact. energy: -1.729 local terms energy: -153.762966 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.797 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -544.515532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.515532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515532 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -155.140 Base-Backbone interact. energy: -1.731 local terms energy: -144.891107 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -542.690048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690048 (E_RNA) where: Base-Base interactions energy: -390.868 where: short stacking energy: -151.060 Base-Backbone interact. energy: -1.020 local terms energy: -150.801952 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -536.538021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538021 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -150.124 Base-Backbone interact. energy: -1.306 local terms energy: -148.085102 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -522.002353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.002353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.002353 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -145.440 Base-Backbone interact. energy: 1.062 local terms energy: -145.666357 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -517.301345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.301345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.301345 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.277 local terms energy: -140.678863 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -528.267041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.267041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.267041 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.083 local terms energy: -140.549598 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -45.188 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -513.740279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.740279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.740279 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.381 local terms energy: -142.672785 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -130.780044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.780044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.780044 (E_RNA) where: Base-Base interactions energy: -42.922 where: short stacking energy: -39.906 Base-Backbone interact. energy: -0.497 local terms energy: -87.360428 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -132.489376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.489376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.489376 (E_RNA) where: Base-Base interactions energy: -55.208 where: short stacking energy: -48.811 Base-Backbone interact. energy: 0.566 local terms energy: -77.847392 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -551.569747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.569747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.569747 (E_RNA) where: Base-Base interactions energy: -389.257 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.711 local terms energy: -161.601253 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -43.478 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: 233 Temperature: 0.950000 Total energy: -555.520361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.520361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520361 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -153.145 Base-Backbone interact. energy: -2.352 local terms energy: -159.073186 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.081 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -541.717185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717185 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.001 local terms energy: -147.084149 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.411 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -536.413135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413135 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -151.723 Base-Backbone interact. energy: -1.504 local terms energy: -150.803786 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -536.011589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.011589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.011589 (E_RNA) where: Base-Base interactions energy: -388.110 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.217 local terms energy: -147.685015 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -47.277 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -518.826884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.826884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826884 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.382 local terms energy: -138.450936 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -525.700596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.700596 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.608 local terms energy: -151.915374 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -45.760 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -516.257429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.257429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.257429 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.401 local terms energy: -140.996291 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -43.029 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -151.472322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.472322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.472322 (E_RNA) where: Base-Base interactions energy: -68.520 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.201 local terms energy: -82.751710 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -109.960843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.960843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.960843 (E_RNA) where: Base-Base interactions energy: -30.246 where: short stacking energy: -28.322 Base-Backbone interact. energy: 3.038 local terms energy: -82.752648 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -2.667 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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -554.467985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467985 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.338 local terms energy: -153.735317 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -46.689 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -554.984723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984723 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -156.583 Base-Backbone interact. energy: 0.259 local terms energy: -148.754395 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -542.301593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.301593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301593 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.657 local terms energy: -151.080105 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -533.817689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.817689 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.003 local terms energy: -141.650495 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -531.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060804 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.756 local terms energy: -140.907833 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -44.704 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -510.759011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.759011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759011 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -145.875 Base-Backbone interact. energy: 0.315 local terms energy: -130.512263 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -44.865 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -513.132031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.132031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.132031 (E_RNA) where: Base-Base interactions energy: -367.666 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.029 local terms energy: -145.437026 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -511.365434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.365434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.365434 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.318 local terms energy: -137.479283 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -43.938 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -134.659973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.659973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.659973 (E_RNA) where: Base-Base interactions energy: -55.287 where: short stacking energy: -52.952 Base-Backbone interact. energy: 3.502 local terms energy: -82.874421 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -117.019866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.019866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.019866 (E_RNA) where: Base-Base interactions energy: -29.524 where: short stacking energy: -23.953 Base-Backbone interact. energy: -1.013 local terms energy: -86.483484 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: 8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -558.603235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603235 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -160.936 Base-Backbone interact. energy: -2.181 local terms energy: -156.560440 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -553.626401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626401 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -160.859 Base-Backbone interact. energy: 1.075 local terms energy: -155.717263 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -540.069613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.069613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.069613 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -148.162 Base-Backbone interact. energy: -1.951 local terms energy: -149.001058 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -45.558 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -534.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545669 (E_RNA) where: Base-Base interactions energy: -392.951 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.216 local terms energy: -141.378146 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -524.741415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.741415 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -142.408 Base-Backbone interact. energy: -0.088 local terms energy: -147.800341 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -41.093 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -527.078221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.078221 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.000 local terms energy: -146.222933 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -44.749 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -507.168831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.168831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.168831 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.381 local terms energy: -132.210685 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -509.886524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.886524 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -140.046 Base-Backbone interact. energy: 3.325 local terms energy: -139.263173 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -128.629692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.629692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.629692 (E_RNA) where: Base-Base interactions energy: -41.704 where: short stacking energy: -35.025 Base-Backbone interact. energy: 0.444 local terms energy: -87.369675 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: 4.206 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -131.963670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.963670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.963670 (E_RNA) where: Base-Base interactions energy: -45.834 where: short stacking energy: -44.391 Base-Backbone interact. energy: -0.285 local terms energy: -85.844721 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -555.957839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957839 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -155.693 Base-Backbone interact. energy: -0.534 local terms energy: -155.084917 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.096 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -546.125023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.125023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125023 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.704 local terms energy: -157.460043 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -543.153105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.153105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153105 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.955 local terms energy: -152.573822 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -537.690362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690362 (E_RNA) where: Base-Base interactions energy: -383.932 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.003 local terms energy: -153.755629 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -526.967684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.967684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967684 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -156.934 Base-Backbone interact. energy: 0.594 local terms energy: -132.274332 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -45.477 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -517.998921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.998921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998921 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.423 local terms energy: -137.436136 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -43.980 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -505.651053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.651053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.651053 (E_RNA) where: Base-Base interactions energy: -370.467 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.581 local terms energy: -134.602983 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -487.821189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.821189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.821189 (E_RNA) where: Base-Base interactions energy: -352.932 where: short stacking energy: -138.162 Base-Backbone interact. energy: -1.375 local terms energy: -133.513578 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -131.514806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.514806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.514806 (E_RNA) where: Base-Base interactions energy: -47.269 where: short stacking energy: -43.027 Base-Backbone interact. energy: -0.663 local terms energy: -83.582453 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -127.358576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.358576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.358576 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -35.893 Base-Backbone interact. energy: -0.314 local terms energy: -84.968337 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: 4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -552.088939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088939 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.005 local terms energy: -156.372533 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -44.600 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -554.355709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355709 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.679 local terms energy: -156.393725 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -49.305 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: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -536.241963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.241963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.241963 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.550 local terms energy: -149.840811 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -532.677351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.677351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.677351 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.002 local terms energy: -149.141438 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -526.931110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.931110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.931110 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.716 local terms energy: -139.677347 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -43.408 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -520.979608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.979608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.979608 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.021 local terms energy: -150.300574 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -520.102793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.102793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.102793 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.058 local terms energy: -143.304139 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -506.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.819184 (E_RNA) where: Base-Base interactions energy: -364.059 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.023 local terms energy: -142.737174 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -122.486883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.486883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.486883 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -38.082 Base-Backbone interact. energy: 0.454 local terms energy: -77.828956 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -126.278528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.278528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.278528 (E_RNA) where: Base-Base interactions energy: -59.894 where: short stacking energy: -44.238 Base-Backbone interact. energy: 0.492 local terms energy: -66.877270 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -553.171792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171792 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.250 local terms energy: -155.247425 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -47.319 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -549.597408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597408 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.379 local terms energy: -151.070072 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -46.200 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -551.572147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572147 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.962 local terms energy: -149.674362 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -540.280749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.280749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.280749 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.006 local terms energy: -149.500353 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -532.397368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.397368 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -148.121 Base-Backbone interact. energy: -1.333 local terms energy: -149.621205 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -46.889 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -528.737577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.737577 (E_RNA) where: Base-Base interactions energy: -387.798 where: short stacking energy: -149.322 Base-Backbone interact. energy: 0.782 local terms energy: -141.721348 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -45.511 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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -525.618158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.618158 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.993 local terms energy: -151.236783 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -499.256146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.256146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.256146 (E_RNA) where: Base-Base interactions energy: -372.009 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.061 local terms energy: -127.186073 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -141.365415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.365415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.365415 (E_RNA) where: Base-Base interactions energy: -58.120 where: short stacking energy: -54.177 Base-Backbone interact. energy: 0.046 local terms energy: -83.291096 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: 5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -120.218591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.218591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.218591 (E_RNA) where: Base-Base interactions energy: -42.579 where: short stacking energy: -41.732 Base-Backbone interact. energy: 1.769 local terms energy: -79.408136 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -553.304491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.304491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304491 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.589 local terms energy: -154.847360 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.376 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -550.921195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.921195 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.584 local terms energy: -157.318423 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -544.391629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391629 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -151.468 Base-Backbone interact. energy: -2.064 local terms energy: -150.331496 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -537.740886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.740886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.740886 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.341 local terms energy: -147.839907 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -44.309 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: 239 Temperature: 1.100000 Total energy: -533.695875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.695875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.695875 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -153.269 Base-Backbone interact. energy: -1.084 local terms energy: -156.906901 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -46.815 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: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -527.900865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.900865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.900865 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.804 local terms energy: -138.273291 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -511.850177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.850177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.850177 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -148.747 Base-Backbone interact. energy: -1.377 local terms energy: -132.341568 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -508.563260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.563260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563260 (E_RNA) where: Base-Base interactions energy: -363.877 where: short stacking energy: -138.515 Base-Backbone interact. energy: -1.680 local terms energy: -143.006529 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -133.027212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.027212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.027212 (E_RNA) where: Base-Base interactions energy: -49.321 where: short stacking energy: -45.072 Base-Backbone interact. energy: -0.276 local terms energy: -83.430048 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -122.220241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.220241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.220241 (E_RNA) where: Base-Base interactions energy: -38.478 where: short stacking energy: -35.460 Base-Backbone interact. energy: -0.029 local terms energy: -83.714070 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -561.187801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.187801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187801 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.361 local terms energy: -156.282843 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -44.430 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -543.742732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742732 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.614 local terms energy: -152.508353 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -551.717901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717901 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.846 local terms energy: -157.071622 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -529.410497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.410497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.410497 (E_RNA) where: Base-Base interactions energy: -389.257 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.491 local terms energy: -139.662681 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -541.867442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.867442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867442 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.269 local terms energy: -157.932530 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -522.996282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.996282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.996282 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.295 local terms energy: -142.804057 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -515.012129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.012129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.012129 (E_RNA) where: Base-Base interactions energy: -372.417 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.003 local terms energy: -142.592384 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -44.787 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: 240 Temperature: 1.250000 Total energy: -507.148875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.148875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.148875 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.481 local terms energy: -139.130497 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -42.845 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -124.213090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.213090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.213090 (E_RNA) where: Base-Base interactions energy: -45.524 where: short stacking energy: -41.474 Base-Backbone interact. energy: -1.096 local terms energy: -77.593611 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: 2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -121.634633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.634633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.634633 (E_RNA) where: Base-Base interactions energy: -45.266 where: short stacking energy: -35.083 Base-Backbone interact. energy: -0.744 local terms energy: -75.624801 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: 6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -563.130205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.130205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.130205 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.105 local terms energy: -153.512322 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -47.312 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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -549.598338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598338 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.490 local terms energy: -159.322459 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -44.411 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -536.040167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.040167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.040167 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.742 local terms energy: -136.490917 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -536.998563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.998563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.998563 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -147.782 Base-Backbone interact. energy: -1.273 local terms energy: -142.500020 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -538.240979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.240979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.240979 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.983 local terms energy: -147.735115 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -517.150210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.150210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150210 (E_RNA) where: Base-Base interactions energy: -378.363 where: short stacking energy: -141.421 Base-Backbone interact. energy: -1.980 local terms energy: -136.806711 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -42.967 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: 241 Temperature: 1.200000 Total energy: -530.705914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.705914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.705914 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.021 local terms energy: -142.095034 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -488.265067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.265067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.265067 (E_RNA) where: Base-Base interactions energy: -343.371 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.016 local terms energy: -144.877764 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -141.273482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.273482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.273482 (E_RNA) where: Base-Base interactions energy: -56.693 where: short stacking energy: -46.837 Base-Backbone interact. energy: 0.860 local terms energy: -85.441105 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -139.354039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.354039 (E_RNA) where: Base-Base interactions energy: -59.857 where: short stacking energy: -38.680 Base-Backbone interact. energy: -0.767 local terms energy: -78.730276 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -2.549 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -563.360037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.360037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.360037 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.624 local terms energy: -158.787498 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -47.704 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -544.950306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950306 (E_RNA) where: Base-Base interactions energy: -389.034 where: short stacking energy: -146.187 Base-Backbone interact. energy: 0.509 local terms energy: -156.425731 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -549.854083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.854083 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.182 local terms energy: -156.132669 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -47.814 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: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -541.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468555 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -158.559 Base-Backbone interact. energy: -1.351 local terms energy: -146.012178 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -47.860 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: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -525.899407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.899407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899407 (E_RNA) where: Base-Base interactions energy: -381.092 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.812 local terms energy: -143.994657 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -523.897124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.897124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897124 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.259 local terms energy: -137.571216 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -44.744 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -520.040175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.040175 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.168 local terms energy: -148.704857 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -510.375420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.375420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.375420 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.634 local terms energy: -138.914045 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -137.091443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.091443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.091443 (E_RNA) where: Base-Base interactions energy: -55.095 where: short stacking energy: -40.394 Base-Backbone interact. energy: -1.262 local terms energy: -80.734417 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -118.447856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.447856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.447856 (E_RNA) where: Base-Base interactions energy: -39.390 where: short stacking energy: -39.390 Base-Backbone interact. energy: -0.421 local terms energy: -78.636779 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -561.546996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546996 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -157.195 Base-Backbone interact. energy: -1.750 local terms energy: -156.744140 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.259 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -544.848875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.848875 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -158.595 Base-Backbone interact. energy: -1.194 local terms energy: -148.374732 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -539.412347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.412347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.412347 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.835 local terms energy: -146.217363 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -539.843191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.843191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843191 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.004 local terms energy: -154.117814 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -47.318 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: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -535.763283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.763283 (E_RNA) where: Base-Base interactions energy: -376.192 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.284 local terms energy: -159.287330 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.654 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: 243 Temperature: 1.150000 Total energy: -516.134207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.134207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.134207 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.033 local terms energy: -142.219899 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -40.284 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: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -512.271689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.271689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.271689 (E_RNA) where: Base-Base interactions energy: -371.845 where: short stacking energy: -140.560 Base-Backbone interact. energy: -1.458 local terms energy: -138.968975 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -507.465629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465629 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.194 local terms energy: -149.603716 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -139.235136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.235136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.235136 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.536 local terms energy: -92.548448 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -145.602187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.602187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.602187 (E_RNA) where: Base-Base interactions energy: -54.596 where: short stacking energy: -49.644 Base-Backbone interact. energy: -0.135 local terms energy: -90.871715 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -555.665672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665672 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -155.468 Base-Backbone interact. energy: -1.152 local terms energy: -147.916403 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.575 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -542.830451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.830451 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -149.302 Base-Backbone interact. energy: -1.118 local terms energy: -157.118079 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -47.076 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -546.854870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854870 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.429 local terms energy: -150.492480 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -546.702375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702375 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.764 local terms energy: -151.953518 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -46.664 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: 244 Temperature: 1.100000 Total energy: -530.485698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.485698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.485698 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -145.950 Base-Backbone interact. energy: -1.470 local terms energy: -149.915385 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -519.840893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.840893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.840893 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.213 local terms energy: -151.067749 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -518.480466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.480466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.480466 (E_RNA) where: Base-Base interactions energy: -376.957 where: short stacking energy: -142.888 Base-Backbone interact. energy: -0.771 local terms energy: -140.752378 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -44.974 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: 244 Temperature: 1.250000 Total energy: -505.214886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.214886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.214886 (E_RNA) where: Base-Base interactions energy: -373.329 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.215 local terms energy: -131.670477 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -134.903525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.903525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.903525 (E_RNA) where: Base-Base interactions energy: -46.734 where: short stacking energy: -47.491 Base-Backbone interact. energy: 1.532 local terms energy: -89.701026 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -136.529075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.529075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.529075 (E_RNA) where: Base-Base interactions energy: -48.821 where: short stacking energy: -49.521 Base-Backbone interact. energy: 0.168 local terms energy: -87.875608 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -558.095288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095288 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.005 local terms energy: -152.129930 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.347 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: 245 Temperature: 0.950000 Total energy: -551.363849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.363849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363849 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -150.931 Base-Backbone interact. energy: -1.810 local terms energy: -161.324225 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -545.214381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.214381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.214381 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.213 local terms energy: -145.659495 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -526.304628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.304628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304628 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.024 local terms energy: -154.115249 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -526.097058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.097058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.097058 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.903 local terms energy: -146.607762 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -46.145 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -524.910010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.910010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910010 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -142.946 Base-Backbone interact. energy: -2.646 local terms energy: -142.747418 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -520.803471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.803471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.803471 (E_RNA) where: Base-Base interactions energy: -376.251 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.528 local terms energy: -144.024556 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -514.795244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.795244 (E_RNA) where: Base-Base interactions energy: -370.472 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.003 local terms energy: -144.320403 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -46.857 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -142.553943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.553943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.553943 (E_RNA) where: Base-Base interactions energy: -50.763 where: short stacking energy: -44.395 Base-Backbone interact. energy: -1.563 local terms energy: -90.228164 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -141.699727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.699727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.699727 (E_RNA) where: Base-Base interactions energy: -47.410 where: short stacking energy: -44.000 Base-Backbone interact. energy: -1.378 local terms energy: -92.912161 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -555.163261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.163261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163261 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -156.385 Base-Backbone interact. energy: -2.247 local terms energy: -151.947290 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.245 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -547.725331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725331 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -158.481 Base-Backbone interact. energy: -1.307 local terms energy: -142.697747 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -47.437 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -536.803821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803821 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -155.892 Base-Backbone interact. energy: 0.797 local terms energy: -140.467875 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -535.232711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.232711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.232711 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -151.977 Base-Backbone interact. energy: -1.404 local terms energy: -145.221305 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -535.385712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.385712 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.687 local terms energy: -150.628053 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -44.042 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -525.508948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.508948 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -146.082 Base-Backbone interact. energy: -2.688 local terms energy: -147.505720 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -42.965 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -510.024147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.024147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.024147 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.765 local terms energy: -136.425402 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -44.162 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -512.036130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.036130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.036130 (E_RNA) where: Base-Base interactions energy: -373.896 where: short stacking energy: -147.540 Base-Backbone interact. energy: -1.218 local terms energy: -136.922023 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -138.169665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.169665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.169665 (E_RNA) where: Base-Base interactions energy: -59.049 where: short stacking energy: -39.437 Base-Backbone interact. energy: -0.905 local terms energy: -78.216312 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -5.298 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: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -133.186230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.186230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.186230 (E_RNA) where: Base-Base interactions energy: -44.084 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.888 local terms energy: -88.214281 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -548.895178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.895178 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.628 local terms energy: -154.239996 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -552.651488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.651488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651488 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -158.950 Base-Backbone interact. energy: -1.216 local terms energy: -154.866105 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -545.805360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805360 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -154.339 Base-Backbone interact. energy: -1.450 local terms energy: -149.599084 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -529.080491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.080491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.080491 (E_RNA) where: Base-Base interactions energy: -382.214 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.042 local terms energy: -146.823573 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -527.655027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.655027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655027 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.184 local terms energy: -150.220706 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -527.229792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.229792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.229792 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.449 local terms energy: -149.762007 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -514.852414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.852414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.852414 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.651 local terms energy: -138.575297 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.596 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -513.191550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.191550 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.483 local terms energy: -140.671022 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -130.430701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.430701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.430701 (E_RNA) where: Base-Base interactions energy: -34.526 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.167 local terms energy: -95.738459 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -143.157581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.157581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.157581 (E_RNA) where: Base-Base interactions energy: -58.984 where: short stacking energy: -45.734 Base-Backbone interact. energy: -0.203 local terms energy: -83.970851 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -557.164436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.164436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.164436 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -152.215 Base-Backbone interact. energy: -1.972 local terms energy: -158.211097 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.864 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: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -554.911168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.911168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.911168 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.615 local terms energy: -157.112950 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -46.842 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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -540.034869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.034869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034869 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.004 local terms energy: -155.611146 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -539.915478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.915478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.915478 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.002 local terms energy: -149.962300 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -46.724 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -528.020702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020702 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.291 local terms energy: -145.948314 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -518.664668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.664668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.664668 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.221 local terms energy: -144.759542 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -515.589397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.589397 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.080 local terms energy: -143.794652 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -505.916069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.916069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.916069 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.797 local terms energy: -135.668651 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -46.521 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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -146.582866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.582866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.582866 (E_RNA) where: Base-Base interactions energy: -56.851 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.408 local terms energy: -89.323834 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -117.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.866399 (E_RNA) where: Base-Base interactions energy: -49.446 where: short stacking energy: -31.407 Base-Backbone interact. energy: -0.947 local terms energy: -67.472587 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: 5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -559.504610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504610 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -159.844 Base-Backbone interact. energy: -1.597 local terms energy: -153.236166 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -543.550548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.550548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.550548 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.004 local terms energy: -145.244438 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -543.020249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.020249 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -154.755 Base-Backbone interact. energy: -1.259 local terms energy: -148.132964 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -47.032 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -549.109509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.109509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.109509 (E_RNA) where: Base-Base interactions energy: -390.811 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.392 local terms energy: -157.906001 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.005 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: 249 Temperature: 1.100000 Total energy: -529.916292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.916292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.916292 (E_RNA) where: Base-Base interactions energy: -388.036 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.468 local terms energy: -141.412309 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -46.408 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -517.864764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.864764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.864764 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.049 local terms energy: -142.605448 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -43.584 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -520.437275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.437275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437275 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -143.669 Base-Backbone interact. energy: -1.424 local terms energy: -142.071735 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -46.547 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -510.940856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.940856 (E_RNA) where: Base-Base interactions energy: -379.051 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.476 local terms energy: -131.413870 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -138.377268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.377268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.377268 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -44.900 Base-Backbone interact. energy: 1.071 local terms energy: -94.548220 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -153.269338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.269338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.269338 (E_RNA) where: Base-Base interactions energy: -55.186 where: short stacking energy: -53.722 Base-Backbone interact. energy: -0.638 local terms energy: -97.445240 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -19.117 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: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -557.009446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.009446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009446 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.050 local terms energy: -154.133860 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -559.015849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.015849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015849 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.362 local terms energy: -159.315366 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.014 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -547.102811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.102811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.102811 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.498 local terms energy: -147.116101 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.661 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -536.956520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.956520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.956520 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.191 local terms energy: -146.968302 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.869 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -539.303470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303470 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.509 local terms energy: -149.917695 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -44.330 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: 250 Temperature: 1.150000 Total energy: -523.132019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.132019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132019 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -150.708 Base-Backbone interact. energy: -1.220 local terms energy: -142.558692 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -509.950310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.950310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.950310 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -139.437 Base-Backbone interact. energy: -1.130 local terms energy: -138.105867 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -504.184280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.184280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.184280 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.248 local terms energy: -131.498899 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -43.684 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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -130.223423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.223423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.223423 (E_RNA) where: Base-Base interactions energy: -41.980 where: short stacking energy: -41.651 Base-Backbone interact. energy: -1.177 local terms energy: -87.065840 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -138.860400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.860400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.860400 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -49.260 Base-Backbone interact. energy: 0.794 local terms energy: -76.399394 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -555.348778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.348778 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.003 local terms energy: -156.941259 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -548.703833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703833 (E_RNA) where: Base-Base interactions energy: -391.819 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.392 local terms energy: -156.493172 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.107 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -542.450120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.450120 (E_RNA) where: Base-Base interactions energy: -388.063 where: short stacking energy: -151.341 Base-Backbone interact. energy: -1.377 local terms energy: -153.009892 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -44.533 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: 251 Temperature: 1.050000 Total energy: -539.164981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.164981 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.164 local terms energy: -149.063405 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -45.762 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -524.017417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.017417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.017417 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.999 local terms energy: -145.501661 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -515.147209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.147209 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.001 local terms energy: -142.282759 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -523.364423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.364423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364423 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -141.935 Base-Backbone interact. energy: -0.281 local terms energy: -150.491554 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -509.466785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.466785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.466785 (E_RNA) where: Base-Base interactions energy: -374.991 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.165 local terms energy: -134.310916 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -43.029 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -134.569473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.569473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.569473 (E_RNA) where: Base-Base interactions energy: -46.960 where: short stacking energy: -38.412 Base-Backbone interact. energy: -0.145 local terms energy: -87.464396 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -122.026474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.026474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.026474 (E_RNA) where: Base-Base interactions energy: -44.764 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.474 local terms energy: -76.787964 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -554.081550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081550 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.010 local terms energy: -159.551141 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -47.946 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -554.439213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.439213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439213 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.191 local terms energy: -149.751088 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -531.445552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445552 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -153.136 Base-Backbone interact. energy: -1.011 local terms energy: -143.544463 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -43.260 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -535.842079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.842079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842079 (E_RNA) where: Base-Base interactions energy: -381.737 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.518 local terms energy: -153.587256 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -46.010 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -525.234838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.234838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.234838 (E_RNA) where: Base-Base interactions energy: -379.695 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.050 local terms energy: -145.490004 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -513.976400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.976400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976400 (E_RNA) where: Base-Base interactions energy: -367.889 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.742 local terms energy: -145.345245 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -45.802 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: 252 Temperature: 1.200000 Total energy: -520.049703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049703 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -139.812 Base-Backbone interact. energy: -0.240 local terms energy: -143.524390 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -511.814669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.814669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.814669 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.281 local terms energy: -138.444053 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -127.111586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.111586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.111586 (E_RNA) where: Base-Base interactions energy: -43.148 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.230 local terms energy: -83.734411 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -5.157 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: 252 Temperature: 1.350000 Total energy: -123.923448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.923448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.923448 (E_RNA) where: Base-Base interactions energy: -48.304 where: short stacking energy: -34.297 Base-Backbone interact. energy: 2.776 local terms energy: -78.396129 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: 8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -563.810460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.810460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.810460 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.701 local terms energy: -164.931915 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -549.931794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931794 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.712 local terms energy: -147.160538 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -545.234771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.234771 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.473 local terms energy: -155.000625 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -538.912112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.912112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.912112 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -148.564 Base-Backbone interact. energy: -1.577 local terms energy: -154.171594 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -46.619 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: 253 Temperature: 1.100000 Total energy: -532.903690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.903690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903690 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.986 local terms energy: -139.680272 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -47.675 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -518.026197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026197 (E_RNA) where: Base-Base interactions energy: -381.867 where: short stacking energy: -151.231 Base-Backbone interact. energy: -1.336 local terms energy: -134.823128 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -510.430887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.430887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.430887 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.087 local terms energy: -142.609459 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -510.221652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.221652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221652 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.006 local terms energy: -137.498258 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -43.813 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -133.670673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.670673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.670673 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -38.727 Base-Backbone interact. energy: 0.428 local terms energy: -90.108967 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: 1.818 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -130.029029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029029 (E_RNA) where: Base-Base interactions energy: -47.466 where: short stacking energy: -46.152 Base-Backbone interact. energy: -0.226 local terms energy: -82.337098 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -14.609 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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -553.837879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837879 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.242 local terms energy: -162.025149 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -46.037 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -546.634655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.634655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.634655 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.964 local terms energy: -147.038032 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -46.680 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -544.366850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366850 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.043 local terms energy: -151.862146 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -541.792628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.792628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792628 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.240 local terms energy: -158.533890 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.594 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -522.723064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.723064 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.388 local terms energy: -136.676018 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -521.668151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668151 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.286 local terms energy: -142.033401 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -42.929 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: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -510.531863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.531863 (E_RNA) where: Base-Base interactions energy: -367.711 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.094 local terms energy: -142.726476 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -511.780128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.780128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780128 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.166 local terms energy: -137.842238 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -43.916 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -136.594330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.594330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.594330 (E_RNA) where: Base-Base interactions energy: -48.031 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.383 local terms energy: -88.180220 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -116.404756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.404756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.404756 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -41.511 Base-Backbone interact. energy: -0.363 local terms energy: -73.340508 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -557.390450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390450 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -158.682 Base-Backbone interact. energy: -1.338 local terms energy: -151.755777 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -552.190673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.190673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190673 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.498 local terms energy: -153.488583 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -47.547 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -545.775797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.775797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.775797 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.218 local terms energy: -150.108154 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.309 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -540.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.759894 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.605 local terms energy: -149.575003 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -524.145709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.145709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.145709 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.048 local terms energy: -140.990304 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -517.675694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.675694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675694 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -148.386 Base-Backbone interact. energy: 1.039 local terms energy: -140.360885 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -524.177057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.177057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.177057 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -145.396 Base-Backbone interact. energy: -1.569 local terms energy: -140.253255 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -510.095050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.095050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.095050 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.504 local terms energy: -143.702037 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -142.307386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.307386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.307386 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.642 local terms energy: -81.593704 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -129.117014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.117014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.117014 (E_RNA) where: Base-Base interactions energy: -45.105 where: short stacking energy: -36.140 Base-Backbone interact. energy: -1.496 local terms energy: -82.515853 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -565.492275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.492275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.492275 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -159.090 Base-Backbone interact. energy: -1.220 local terms energy: -160.588895 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -545.483440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483440 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.884 local terms energy: -157.541436 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -543.566173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.566173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.566173 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.315 local terms energy: -151.140401 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -45.304 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: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -532.967225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.967225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.967225 (E_RNA) where: Base-Base interactions energy: -382.836 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.461 local terms energy: -149.670299 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -45.418 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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -525.636065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636065 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.483 local terms energy: -138.885860 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.790 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -521.471601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.471601 (E_RNA) where: Base-Base interactions energy: -376.980 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.053 local terms energy: -144.438406 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -46.089 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -505.998721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.998721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.998721 (E_RNA) where: Base-Base interactions energy: -376.735 where: short stacking energy: -147.102 Base-Backbone interact. energy: 1.760 local terms energy: -131.023496 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -498.381927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.381927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.381927 (E_RNA) where: Base-Base interactions energy: -367.389 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.092 local terms energy: -130.900976 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -129.886198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.886198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.886198 (E_RNA) where: Base-Base interactions energy: -34.578 where: short stacking energy: -30.901 Base-Backbone interact. energy: -0.333 local terms energy: -94.975761 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -128.585272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.585272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.585272 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -40.585 Base-Backbone interact. energy: -0.234 local terms energy: -87.224123 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -557.195612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.195612 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.628 local terms energy: -154.114065 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -549.115895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.115895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.115895 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.052 local terms energy: -149.253357 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -47.431 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -535.227205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.227205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.227205 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.308 local terms energy: -152.366867 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -44.899 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -530.941757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.941757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.941757 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.972 local terms energy: -138.880337 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -526.866171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866171 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.163 local terms energy: -141.347015 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -45.470 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -525.645870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.645870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.645870 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -145.708 Base-Backbone interact. energy: 0.185 local terms energy: -142.747405 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -519.766084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.766084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.766084 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -143.625 Base-Backbone interact. energy: -1.565 local terms energy: -147.290327 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -514.623150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.623150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.623150 (E_RNA) where: Base-Base interactions energy: -373.510 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.004 local terms energy: -141.109317 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -43.943 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: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -209.939704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.939704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.939704 (E_RNA) where: Base-Base interactions energy: -113.254 where: short stacking energy: -61.267 Base-Backbone interact. energy: -0.314 local terms energy: -96.371881 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -130.671567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.671567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.671567 (E_RNA) where: Base-Base interactions energy: -50.309 where: short stacking energy: -47.482 Base-Backbone interact. energy: 4.382 local terms energy: -84.744998 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -6.039 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -555.994022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994022 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.464 local terms energy: -155.142107 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -548.334997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.334997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334997 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -152.873 Base-Backbone interact. energy: -1.567 local terms energy: -149.098039 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.625 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -544.188540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188540 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.707 local terms energy: -146.436319 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.928 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: 258 Temperature: 1.050000 Total energy: -530.191054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.191054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.191054 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.407 local terms energy: -150.907668 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -535.584097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.584097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.584097 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -152.113 Base-Backbone interact. energy: -1.128 local terms energy: -147.285571 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -516.740459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.740459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740459 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -147.374 Base-Backbone interact. energy: -1.432 local terms energy: -144.098304 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -514.648122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.648122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.648122 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -145.537 Base-Backbone interact. energy: -0.163 local terms energy: -133.131564 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -46.252 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: 258 Temperature: 1.250000 Total energy: -504.552379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.552379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.552379 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -141.902 Base-Backbone interact. energy: -0.094 local terms energy: -132.496654 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -130.519379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.519379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.519379 (E_RNA) where: Base-Base interactions energy: -43.109 where: short stacking energy: -41.585 Base-Backbone interact. energy: -0.280 local terms energy: -87.129686 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -217.443226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.443226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.443226 (E_RNA) where: Base-Base interactions energy: -133.905 where: short stacking energy: -59.721 Base-Backbone interact. energy: 0.846 local terms energy: -84.384548 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -561.906632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.906632 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -158.172 Base-Backbone interact. energy: -1.381 local terms energy: -154.126304 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.562 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -552.827290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827290 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -153.731 Base-Backbone interact. energy: -1.894 local terms energy: -160.676610 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.401 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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -547.332274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.332274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332274 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.978 local terms energy: -151.365893 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -545.072846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072846 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -152.666 Base-Backbone interact. energy: -2.121 local terms energy: -147.828994 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -45.524 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -536.870916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.870916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.870916 (E_RNA) where: Base-Base interactions energy: -391.284 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.007 local terms energy: -145.579972 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -514.066458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.066458 (E_RNA) where: Base-Base interactions energy: -374.744 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.040 local terms energy: -139.282224 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -515.995058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.995058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.995058 (E_RNA) where: Base-Base interactions energy: -376.105 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.647 local terms energy: -139.243281 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -45.254 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -535.289518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.289518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.289518 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.951 local terms energy: -150.101145 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.175 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -142.070373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.070373 (E_RNA) where: Base-Base interactions energy: -63.169 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.477 local terms energy: -78.424686 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -9.490 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -229.328439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.328439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.328439 (E_RNA) where: Base-Base interactions energy: -141.235 where: short stacking energy: -70.148 Base-Backbone interact. energy: 0.050 local terms energy: -88.142981 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -10.924 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: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -555.970334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.970334 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -155.246 Base-Backbone interact. energy: -2.196 local terms energy: -154.952194 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -546.230004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230004 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -154.460 Base-Backbone interact. energy: -1.232 local terms energy: -151.349661 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -47.844 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -544.409092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.409092 (E_RNA) where: Base-Base interactions energy: -383.977 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.002 local terms energy: -160.429286 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -540.890765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.890765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890765 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -153.222 Base-Backbone interact. energy: -1.124 local terms energy: -153.740840 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.491 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -528.733193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.733193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733193 (E_RNA) where: Base-Base interactions energy: -382.631 where: short stacking energy: -145.233 Base-Backbone interact. energy: -1.236 local terms energy: -144.866087 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -536.587174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.587174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.587174 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -157.180 Base-Backbone interact. energy: -1.481 local terms energy: -141.284799 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -519.462413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.462413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.462413 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -147.878 Base-Backbone interact. energy: -1.624 local terms energy: -135.476073 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -511.768751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.768751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.768751 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -144.079 Base-Backbone interact. energy: 0.149 local terms energy: -138.056523 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -45.199 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -261.650785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.650785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.650785 (E_RNA) where: Base-Base interactions energy: -152.581 where: short stacking energy: -78.086 Base-Backbone interact. energy: 0.682 local terms energy: -109.751454 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -118.258904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.258904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.258904 (E_RNA) where: Base-Base interactions energy: -40.698 where: short stacking energy: -27.261 Base-Backbone interact. energy: -0.298 local terms energy: -77.262591 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -550.678113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.678113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.678113 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.261 local terms energy: -145.098627 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -560.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.836003 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -158.993 Base-Backbone interact. energy: -1.807 local terms energy: -153.078646 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -46.200 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -544.754436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754436 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -148.189 Base-Backbone interact. energy: -1.092 local terms energy: -150.593563 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.711 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -533.995077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995077 (E_RNA) where: Base-Base interactions energy: -382.566 where: short stacking energy: -143.367 Base-Backbone interact. energy: 0.180 local terms energy: -151.609883 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.190 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -532.581698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.581698 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -145.978 Base-Backbone interact. energy: -1.552 local terms energy: -149.916714 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -514.754201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.754201 (E_RNA) where: Base-Base interactions energy: -364.916 where: short stacking energy: -150.176 Base-Backbone interact. energy: 0.166 local terms energy: -150.004160 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -43.577 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -505.190098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.190098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.190098 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.005 local terms energy: -126.787932 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -517.148706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.148706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.148706 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -139.792 Base-Backbone interact. energy: -1.282 local terms energy: -145.124682 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -46.989 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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -274.132138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.132138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.132138 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -82.819 Base-Backbone interact. energy: -0.460 local terms energy: -88.821144 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -139.134074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.134074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.134074 (E_RNA) where: Base-Base interactions energy: -57.975 where: short stacking energy: -43.476 Base-Backbone interact. energy: -1.593 local terms energy: -79.566549 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -561.261622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261622 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -159.655 Base-Backbone interact. energy: -1.916 local terms energy: -155.742759 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.581 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: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -543.655551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.655551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.655551 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.532 local terms energy: -153.914060 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -44.146 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -545.815506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815506 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.648 local terms energy: -152.234978 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -44.727 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -537.946844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.946844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946844 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.394 local terms energy: -139.764888 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -526.248480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.248480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.248480 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.668 local terms energy: -153.188233 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.186 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: 262 Temperature: 1.150000 Total energy: -521.936225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.936225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936225 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.359 local terms energy: -141.807446 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -514.402928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.402928 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.347 local terms energy: -132.053653 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -42.442 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -511.421104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421104 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -137.281 Base-Backbone interact. energy: -1.375 local terms energy: -142.618195 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -274.664976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.664976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.664976 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -79.842 Base-Backbone interact. energy: 0.279 local terms energy: -96.933527 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -116.840036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.840036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.840036 (E_RNA) where: Base-Base interactions energy: -37.248 where: short stacking energy: -35.920 Base-Backbone interact. energy: 1.926 local terms energy: -81.517817 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -558.680293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.680293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.680293 (E_RNA) where: Base-Base interactions energy: -394.294 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.926 local terms energy: -163.460345 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.245 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: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -548.233135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233135 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.009 local terms energy: -148.843638 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -47.598 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: 263 Temperature: 1.000000 Total energy: -547.441226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.441226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.441226 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -154.276 Base-Backbone interact. energy: -1.551 local terms energy: -157.131274 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.128 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -542.659907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.659907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.659907 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.707 local terms energy: -148.807608 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -534.152736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.152736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.152736 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.041 local terms energy: -150.296837 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -519.147082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147082 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -140.587 Base-Backbone interact. energy: 0.492 local terms energy: -151.864770 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -514.701612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701612 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.993 local terms energy: -132.693223 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -508.826641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.826641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.826641 (E_RNA) where: Base-Base interactions energy: -384.194 where: short stacking energy: -148.622 Base-Backbone interact. energy: 0.513 local terms energy: -125.145786 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -44.692 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -287.414500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.414500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.414500 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.224 local terms energy: -106.022707 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -19.706 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: 263 Temperature: 1.350000 Total energy: -115.175671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.175671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.175671 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -34.536 Base-Backbone interact. energy: -0.543 local terms energy: -71.791275 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -556.416036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.416036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416036 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -154.651 Base-Backbone interact. energy: -1.902 local terms energy: -162.058880 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -552.394040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394040 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.630 local terms energy: -158.461271 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -543.791326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.791326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.791326 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -152.777 Base-Backbone interact. energy: -1.363 local terms energy: -152.888118 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -44.788 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -534.751814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.751814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751814 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -148.224 Base-Backbone interact. energy: -1.567 local terms energy: -145.955283 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -537.280057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.280057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280057 (E_RNA) where: Base-Base interactions energy: -379.345 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.402 local terms energy: -157.532915 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -45.911 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: 264 Temperature: 1.150000 Total energy: -527.745529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.745529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.745529 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.009 local terms energy: -146.460334 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -44.996 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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -515.506299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506299 (E_RNA) where: Base-Base interactions energy: -373.144 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.057 local terms energy: -142.305195 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -509.748592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.748592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748592 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.540 local terms energy: -132.149860 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -42.341 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -273.348884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.348884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.348884 (E_RNA) where: Base-Base interactions energy: -180.796 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.177 local terms energy: -92.375135 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -18.155 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: 264 Temperature: 1.350000 Total energy: -134.375658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.375658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.375658 (E_RNA) where: Base-Base interactions energy: -59.841 where: short stacking energy: -40.744 Base-Backbone interact. energy: 0.737 local terms energy: -75.272163 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -557.668085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.668085 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -152.206 Base-Backbone interact. energy: -1.175 local terms energy: -157.862579 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.103 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: 265 Temperature: 0.950000 Total energy: -551.809338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.809338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809338 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.614 local terms energy: -155.934253 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -537.489826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.489826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.489826 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.008 local terms energy: -150.843868 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -533.245920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.245920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245920 (E_RNA) where: Base-Base interactions energy: -382.368 where: short stacking energy: -148.865 Base-Backbone interact. energy: -1.164 local terms energy: -149.713524 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -525.311483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311483 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.294 local terms energy: -143.480625 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -525.161631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.161631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.161631 (E_RNA) where: Base-Base interactions energy: -377.183 where: short stacking energy: -148.745 Base-Backbone interact. energy: -1.796 local terms energy: -146.183302 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -508.721871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.721871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.721871 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.678 local terms energy: -139.045411 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -506.264907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.264907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.264907 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.397 local terms energy: -136.046140 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -307.469258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.469258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.469258 (E_RNA) where: Base-Base interactions energy: -214.365 where: short stacking energy: -90.768 Base-Backbone interact. energy: -2.480 local terms energy: -90.625021 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -20.017 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: 265 Temperature: 1.350000 Total energy: -130.362840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.362840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.362840 (E_RNA) where: Base-Base interactions energy: -42.761 where: short stacking energy: -42.729 Base-Backbone interact. energy: -0.185 local terms energy: -87.417660 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -554.058538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058538 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.909 local terms energy: -159.039091 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -551.667030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.667030 (E_RNA) where: Base-Base interactions energy: -396.732 where: short stacking energy: -149.629 Base-Backbone interact. energy: -1.039 local terms energy: -153.896514 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -549.976024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.976024 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -155.904 Base-Backbone interact. energy: -1.523 local terms energy: -156.635369 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.285 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -536.297595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.297595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297595 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.579 local terms energy: -144.407182 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.663 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: 266 Temperature: 1.100000 Total energy: -530.588620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.588620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.588620 (E_RNA) where: Base-Base interactions energy: -385.785 where: short stacking energy: -148.962 Base-Backbone interact. energy: -1.461 local terms energy: -143.342897 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -521.762928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.762928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762928 (E_RNA) where: Base-Base interactions energy: -380.160 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.033 local terms energy: -141.569271 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -42.592 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: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -513.373997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.373997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373997 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -139.481 Base-Backbone interact. energy: -1.004 local terms energy: -135.651974 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -509.109499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.109499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.109499 (E_RNA) where: Base-Base interactions energy: -361.073 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.009 local terms energy: -148.027402 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -286.117982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.117982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.117982 (E_RNA) where: Base-Base interactions energy: -175.917 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.556 local terms energy: -109.645120 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -136.353258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.353258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.353258 (E_RNA) where: Base-Base interactions energy: -55.067 where: short stacking energy: -40.163 Base-Backbone interact. energy: -0.373 local terms energy: -80.913222 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: 3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -560.073925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.073925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073925 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -159.291 Base-Backbone interact. energy: -1.832 local terms energy: -153.379758 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.531 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: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -551.611457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.611457 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.280 local terms energy: -156.041273 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -45.404 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: 267 Temperature: 1.000000 Total energy: -540.666315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.666315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.666315 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.037 local terms energy: -146.686104 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -45.775 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -534.927148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927148 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.970 local terms energy: -143.773242 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -530.509827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.509827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.509827 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.701 local terms energy: -139.311639 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -45.103 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -525.054694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.054694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.054694 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.011 local terms energy: -148.470270 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -46.430 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -525.555819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.555819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.555819 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -143.858 Base-Backbone interact. energy: -0.149 local terms energy: -140.692663 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -43.912 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: 267 Temperature: 1.250000 Total energy: -507.186603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.186603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.186603 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.773 local terms energy: -129.119224 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -298.704701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.704701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.704701 (E_RNA) where: Base-Base interactions energy: -200.597 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.360 local terms energy: -97.747015 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -15.600 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -150.727829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.727829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.727829 (E_RNA) where: Base-Base interactions energy: -50.543 where: short stacking energy: -50.184 Base-Backbone interact. energy: 0.641 local terms energy: -100.826189 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -11.941 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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -554.034107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.034107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034107 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.496 local terms energy: -157.163932 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -544.970039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.970039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970039 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -148.506 Base-Backbone interact. energy: -1.463 local terms energy: -155.973371 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -44.621 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: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -539.276165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.276165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276165 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.915 local terms energy: -155.420967 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -536.939922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.939922 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.561 local terms energy: -153.237858 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -525.890557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.890557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.890557 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.965 local terms energy: -140.972964 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -520.547027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547027 (E_RNA) where: Base-Base interactions energy: -381.275 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.976 local terms energy: -138.296359 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -46.697 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -516.326822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326822 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.111 local terms energy: -150.079837 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -518.421948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.421948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.421948 (E_RNA) where: Base-Base interactions energy: -376.551 where: short stacking energy: -146.826 Base-Backbone interact. energy: -1.854 local terms energy: -140.016485 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -307.787489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.787489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.787489 (E_RNA) where: Base-Base interactions energy: -210.278 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.834 local terms energy: -96.675821 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -125.575404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.575404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.575404 (E_RNA) where: Base-Base interactions energy: -37.691 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.450 local terms energy: -87.434362 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -549.492515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492515 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.017 local terms energy: -152.138563 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -545.303452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.303452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303452 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.008 local terms energy: -148.162364 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -547.274780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.274780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.274780 (E_RNA) where: Base-Base interactions energy: -393.478 where: short stacking energy: -152.707 Base-Backbone interact. energy: -1.072 local terms energy: -152.723948 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -537.108879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.108879 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.957 local terms energy: -154.917614 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -528.925088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.925088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.925088 (E_RNA) where: Base-Base interactions energy: -383.986 where: short stacking energy: -149.565 Base-Backbone interact. energy: -1.638 local terms energy: -143.300548 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -48.465 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -515.243812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.243812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243812 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.180 local terms energy: -140.886927 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -41.679 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -520.902129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.902129 (E_RNA) where: Base-Base interactions energy: -384.624 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.077 local terms energy: -136.201078 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -45.400 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -507.465024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465024 (E_RNA) where: Base-Base interactions energy: -371.275 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.632 local terms energy: -135.557545 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -308.333891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.333891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.333891 (E_RNA) where: Base-Base interactions energy: -198.909 where: short stacking energy: -78.444 Base-Backbone interact. energy: 3.289 local terms energy: -112.713551 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -115.648330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.648330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.648330 (E_RNA) where: Base-Base interactions energy: -49.368 where: short stacking energy: -45.895 Base-Backbone interact. energy: -0.358 local terms energy: -65.921479 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -556.102363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102363 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -157.768 Base-Backbone interact. energy: -1.215 local terms energy: -156.690555 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -46.740 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -541.140493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140493 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.473 local terms energy: -144.933054 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.505 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -546.498428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.498428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.498428 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -154.843 Base-Backbone interact. energy: -1.746 local terms energy: -143.381756 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -48.362 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: 270 Temperature: 1.050000 Total energy: -537.503380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503380 (E_RNA) where: Base-Base interactions energy: -384.508 where: short stacking energy: -146.605 Base-Backbone interact. energy: -1.388 local terms energy: -151.607206 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -531.963802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.963802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963802 (E_RNA) where: Base-Base interactions energy: -388.368 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.812 local terms energy: -142.783101 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -42.912 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -526.185182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.185182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.185182 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.786 local terms energy: -144.178727 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -45.635 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -526.461473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.461473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.461473 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.987 local terms energy: -144.975484 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -517.741581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.741581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.741581 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -147.859 Base-Backbone interact. energy: -0.033 local terms energy: -136.212338 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -317.125802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.125802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.125802 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.586 local terms energy: -114.992351 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -22.858 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -135.483819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.483819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.483819 (E_RNA) where: Base-Base interactions energy: -58.420 where: short stacking energy: -34.022 Base-Backbone interact. energy: -1.878 local terms energy: -75.185272 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -552.737405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.737405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737405 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.004 local terms energy: -154.128837 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -45.087 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -560.870964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.870964 (E_RNA) where: Base-Base interactions energy: -405.482 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.213 local terms energy: -155.176244 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.260 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -553.779792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779792 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.687 local terms energy: -163.337208 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.053 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -541.129519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.129519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.129519 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.550 local terms energy: -145.813769 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -46.320 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -524.503163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503163 (E_RNA) where: Base-Base interactions energy: -380.035 where: short stacking energy: -146.340 Base-Backbone interact. energy: -1.757 local terms energy: -142.710505 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -43.987 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: 271 Temperature: 1.150000 Total energy: -527.098999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098999 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -148.084 Base-Backbone interact. energy: -1.103 local terms energy: -147.063372 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -514.912351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912351 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -141.417 Base-Backbone interact. energy: -1.619 local terms energy: -133.986795 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -513.377809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.377809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.377809 (E_RNA) where: Base-Base interactions energy: -364.077 where: short stacking energy: -137.753 Base-Backbone interact. energy: -1.417 local terms energy: -147.883909 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -44.557 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: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -316.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.924270 (E_RNA) where: Base-Base interactions energy: -220.242 where: short stacking energy: -99.831 Base-Backbone interact. energy: -1.124 local terms energy: -95.559076 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -122.918839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.918839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.918839 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -37.725 Base-Backbone interact. energy: 0.843 local terms energy: -76.406316 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -1.762 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -559.596972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.596972 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.021 local terms energy: -154.088422 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -547.409631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409631 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -149.916 Base-Backbone interact. energy: -1.096 local terms energy: -158.334490 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -544.542250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542250 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -147.640 Base-Backbone interact. energy: -1.044 local terms energy: -148.695854 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -535.411016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.411016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.411016 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.319 local terms energy: -153.295755 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -529.354883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.354883 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.006 local terms energy: -143.709348 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -45.140 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -521.610624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.610624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.610624 (E_RNA) where: Base-Base interactions energy: -377.413 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.310 local terms energy: -143.888169 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -45.411 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -520.572885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.572885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572885 (E_RNA) where: Base-Base interactions energy: -386.938 where: short stacking energy: -148.571 Base-Backbone interact. energy: -1.135 local terms energy: -132.499824 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -42.443 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -522.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.081239 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.318 local terms energy: -143.659616 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -44.561 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: 272 Temperature: 1.300000 Total energy: -316.181401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.181401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.181401 (E_RNA) where: Base-Base interactions energy: -210.870 where: short stacking energy: -92.382 Base-Backbone interact. energy: -0.938 local terms energy: -104.373892 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -133.655197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.655197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.655197 (E_RNA) where: Base-Base interactions energy: -45.402 where: short stacking energy: -39.987 Base-Backbone interact. energy: -0.324 local terms energy: -87.929335 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -563.288300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288300 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.370 local terms energy: -155.609985 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -546.658075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658075 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -154.145 Base-Backbone interact. energy: -1.386 local terms energy: -147.286964 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -547.565107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565107 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.558 local terms energy: -158.213410 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -534.143579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.143579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.143579 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.664 local terms energy: -140.148758 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -48.000 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: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -541.126379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126379 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.514 local terms energy: -150.341620 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -527.314989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314989 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -145.773 Base-Backbone interact. energy: -1.713 local terms energy: -149.689088 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -512.514458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514458 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.729 local terms energy: -142.428891 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.317 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -513.064136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.064136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.064136 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.190 local terms energy: -136.878074 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -45.325 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -290.931376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.931376 (E_RNA) where: Base-Base interactions energy: -187.370 where: short stacking energy: -79.485 Base-Backbone interact. energy: -0.322 local terms energy: -103.239433 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -123.378682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.378682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.378682 (E_RNA) where: Base-Base interactions energy: -32.789 where: short stacking energy: -29.907 Base-Backbone interact. energy: 2.723 local terms energy: -93.313066 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: 1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -554.971094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971094 (E_RNA) where: Base-Base interactions energy: -393.905 where: short stacking energy: -148.767 Base-Backbone interact. energy: -1.143 local terms energy: -159.923011 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -560.163974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163974 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.045 local terms energy: -159.846479 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -545.192777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.192777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.192777 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -150.646 Base-Backbone interact. energy: -1.904 local terms energy: -154.553406 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -535.657556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.657556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.657556 (E_RNA) where: Base-Base interactions energy: -393.345 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.304 local terms energy: -142.008467 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -532.407490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.407490 (E_RNA) where: Base-Base interactions energy: -388.547 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.042 local terms energy: -143.818291 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -530.178882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.178882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178882 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -146.907 Base-Backbone interact. energy: -1.031 local terms energy: -147.978018 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -525.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.965507 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -141.265 Base-Backbone interact. energy: -1.093 local terms energy: -144.857938 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -509.367557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.367557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.367557 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -150.390 Base-Backbone interact. energy: -1.121 local terms energy: -139.723792 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -290.764285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.764285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.764285 (E_RNA) where: Base-Base interactions energy: -195.399 where: short stacking energy: -79.378 Base-Backbone interact. energy: -1.800 local terms energy: -93.565343 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -123.007213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.007213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.007213 (E_RNA) where: Base-Base interactions energy: -43.526 where: short stacking energy: -39.198 Base-Backbone interact. energy: 0.355 local terms energy: -79.836841 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -552.670391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.670391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.670391 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -150.648 Base-Backbone interact. energy: -1.076 local terms energy: -157.635757 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -552.397478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.397478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.397478 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.191 local terms energy: -148.435876 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -552.957693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.957693 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.073 local terms energy: -148.630326 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -537.302146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.302146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.302146 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -151.842 Base-Backbone interact. energy: -1.741 local terms energy: -151.251292 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.748 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -526.176697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.176697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.176697 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -146.864 Base-Backbone interact. energy: 0.680 local terms energy: -144.924806 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -45.917 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -524.753508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.753508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.753508 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.264 local terms energy: -151.528055 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.574 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -518.703536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.703536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.703536 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -145.807 Base-Backbone interact. energy: 0.040 local terms energy: -141.824628 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -503.839161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.839161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839161 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.349 local terms energy: -129.038297 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -281.862832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.862832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.862832 (E_RNA) where: Base-Base interactions energy: -183.534 where: short stacking energy: -78.110 Base-Backbone interact. energy: -1.419 local terms energy: -96.909121 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -13.853 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -134.737487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.737487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.737487 (E_RNA) where: Base-Base interactions energy: -53.263 where: short stacking energy: -32.563 Base-Backbone interact. energy: -1.051 local terms energy: -80.422770 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: 1.411 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -559.731812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731812 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.540 local terms energy: -161.475530 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -559.419340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.419340 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.734 local terms energy: -152.146773 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -46.269 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -556.844376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.844376 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.628 local terms energy: -161.489210 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -535.307982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.307982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.307982 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -152.369 Base-Backbone interact. energy: -1.270 local terms energy: -142.230731 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -542.200394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.200394 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.186 local terms energy: -152.002860 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -523.592395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.592395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.592395 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.006 local terms energy: -136.776467 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -47.279 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -517.761297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.761297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.761297 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -141.451 Base-Backbone interact. energy: 1.810 local terms energy: -146.875229 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -500.285074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.285074 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.004 local terms energy: -136.226925 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -45.724 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -327.385316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.385316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.385316 (E_RNA) where: Base-Base interactions energy: -211.548 where: short stacking energy: -86.765 Base-Backbone interact. energy: -0.134 local terms energy: -115.703318 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -128.023697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.023697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.023697 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -36.709 Base-Backbone interact. energy: 1.284 local terms energy: -78.375767 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -555.936977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.936977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936977 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.766 local terms energy: -160.118234 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -553.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192493 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.165 local terms energy: -163.589204 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -538.625370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.625370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.625370 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -147.318 Base-Backbone interact. energy: -1.083 local terms energy: -153.800172 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -539.553011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553011 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.043 local terms energy: -145.577112 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -44.411 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -530.492006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492006 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.001 local terms energy: -151.825053 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -528.878155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.878155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.878155 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -150.393 Base-Backbone interact. energy: -1.389 local terms energy: -152.569890 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -518.839212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839212 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -143.036 Base-Backbone interact. energy: -1.231 local terms energy: -147.440698 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.791 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: 277 Temperature: 1.250000 Total energy: -477.920959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.920959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.920959 (E_RNA) where: Base-Base interactions energy: -341.094 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.105 local terms energy: -136.722593 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -312.859543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.859543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.859543 (E_RNA) where: Base-Base interactions energy: -204.776 where: short stacking energy: -88.086 Base-Backbone interact. energy: -0.856 local terms energy: -107.227334 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -141.517941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.517941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.517941 (E_RNA) where: Base-Base interactions energy: -54.921 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.806 local terms energy: -85.791193 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -560.377395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.377395 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -151.833 Base-Backbone interact. energy: -1.460 local terms energy: -163.480267 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.759 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -548.884228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.884228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884228 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -154.180 Base-Backbone interact. energy: -1.345 local terms energy: -150.533861 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -545.346033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346033 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -150.896 Base-Backbone interact. energy: -1.403 local terms energy: -151.847582 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -541.688824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.688824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688824 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -152.437 Base-Backbone interact. energy: -1.495 local terms energy: -150.498196 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.439 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -539.689965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.689965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.689965 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.159 local terms energy: -154.241380 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -521.588530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.588530 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -143.065 Base-Backbone interact. energy: 1.141 local terms energy: -147.188948 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -505.034526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.034526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.034526 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -139.061 Base-Backbone interact. energy: -2.043 local terms energy: -148.169795 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -44.426 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: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -492.127700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.127700 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.362 local terms energy: -133.747454 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -327.020416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.020416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.020416 (E_RNA) where: Base-Base interactions energy: -217.504 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.176 local terms energy: -109.340185 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -140.665710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.665710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.665710 (E_RNA) where: Base-Base interactions energy: -54.471 where: short stacking energy: -43.248 Base-Backbone interact. energy: -2.302 local terms energy: -83.892333 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -556.254209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254209 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.001 local terms energy: -157.254365 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -554.444621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444621 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -156.109 Base-Backbone interact. energy: 0.082 local terms energy: -156.392336 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -543.445721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445721 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -157.825 Base-Backbone interact. energy: -1.582 local terms energy: -141.851696 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -45.441 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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -540.290598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.290598 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -148.277 Base-Backbone interact. energy: 0.018 local terms energy: -155.896369 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -525.135004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.135004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135004 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.240 local terms energy: -147.961639 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.278 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -520.982743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.982743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982743 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -150.744 Base-Backbone interact. energy: -1.133 local terms energy: -142.296589 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -44.329 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: 279 Temperature: 1.200000 Total energy: -517.915541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.915541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.915541 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.288 local terms energy: -151.111995 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -45.413 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: 279 Temperature: 1.250000 Total energy: -494.935578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935578 (E_RNA) where: Base-Base interactions energy: -356.034 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.037 local terms energy: -138.865468 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -40.643 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -315.993007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.993007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.993007 (E_RNA) where: Base-Base interactions energy: -190.482 where: short stacking energy: -79.675 Base-Backbone interact. energy: -1.075 local terms energy: -124.436537 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -125.822688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.822688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.822688 (E_RNA) where: Base-Base interactions energy: -59.721 where: short stacking energy: -50.939 Base-Backbone interact. energy: 0.199 local terms energy: -66.301168 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -561.201249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.201249 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -157.415 Base-Backbone interact. energy: -1.431 local terms energy: -160.087214 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -548.450908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450908 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -149.664 Base-Backbone interact. energy: -1.982 local terms energy: -157.053895 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -542.408901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.408901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408901 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.114 local terms energy: -154.956652 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -546.720960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720960 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -156.581 Base-Backbone interact. energy: 0.922 local terms energy: -148.271958 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -47.225 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -544.966661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.966661 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -151.576 Base-Backbone interact. energy: -1.031 local terms energy: -154.746457 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -524.252641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.252641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.252641 (E_RNA) where: Base-Base interactions energy: -371.985 where: short stacking energy: -142.126 Base-Backbone interact. energy: -1.480 local terms energy: -150.787954 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -513.323971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.323971 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.099 local terms energy: -132.688820 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -511.493467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.493467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493467 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.304 local terms energy: -129.414115 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -316.580223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.580223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.580223 (E_RNA) where: Base-Base interactions energy: -208.677 where: short stacking energy: -92.506 Base-Backbone interact. energy: -0.753 local terms energy: -107.150109 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -136.822501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.822501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.822501 (E_RNA) where: Base-Base interactions energy: -46.678 where: short stacking energy: -46.678 Base-Backbone interact. energy: 0.360 local terms energy: -90.504972 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -557.214279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.214279 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.736 local terms energy: -144.900978 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -44.121 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -557.462252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462252 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -157.572 Base-Backbone interact. energy: -1.578 local terms energy: -152.571375 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -46.326 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -551.080067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080067 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -153.343 Base-Backbone interact. energy: -1.238 local terms energy: -158.858808 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -539.880830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.880830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.880830 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.951 local terms energy: -149.447619 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.998 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -531.557667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.557667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.557667 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.002 local terms energy: -144.369324 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -523.611982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.611982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.611982 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.776 local terms energy: -146.760451 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -45.760 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -511.385531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.385531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385531 (E_RNA) where: Base-Base interactions energy: -365.618 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.994 local terms energy: -144.774210 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -45.268 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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -518.764506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.764506 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.018 local terms energy: -141.273820 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -309.229085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.229085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.229085 (E_RNA) where: Base-Base interactions energy: -199.397 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.151 local terms energy: -109.681770 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -129.498152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.498152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.498152 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -37.440 Base-Backbone interact. energy: 3.007 local terms energy: -78.207515 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -17.337 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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -558.420234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.420234 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -157.402 Base-Backbone interact. energy: -1.005 local terms energy: -153.638195 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -554.033543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.033543 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.887 local terms energy: -150.074636 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -542.735352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.735352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735352 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.628 local terms energy: -154.491433 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -544.378465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.378465 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.900 local terms energy: -145.361542 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.369 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -534.486403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.486403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486403 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.245 local terms energy: -154.041927 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.384 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -524.691166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.691166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.691166 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.001 local terms energy: -140.935380 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -530.257182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.257182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.257182 (E_RNA) where: Base-Base interactions energy: -381.892 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.001 local terms energy: -148.364021 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -46.316 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -494.569877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.569877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.569877 (E_RNA) where: Base-Base interactions energy: -351.722 where: short stacking energy: -134.333 Base-Backbone interact. energy: -1.345 local terms energy: -141.502561 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -306.652111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.652111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.652111 (E_RNA) where: Base-Base interactions energy: -203.371 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.166 local terms energy: -103.115863 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -133.698067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.698067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.698067 (E_RNA) where: Base-Base interactions energy: -46.875 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.246 local terms energy: -86.577326 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -556.867169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867169 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -154.939 Base-Backbone interact. energy: -1.511 local terms energy: -154.134823 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -549.337043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337043 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.331 local terms energy: -152.460687 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -547.068949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068949 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -151.021 Base-Backbone interact. energy: -1.334 local terms energy: -155.270240 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -541.031993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031993 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.322 local terms energy: -144.292683 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -527.033925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.033925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.033925 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.579 local terms energy: -139.214264 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -523.530092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.530092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530092 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -149.377 Base-Backbone interact. energy: -1.532 local terms energy: -141.237787 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -511.929211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.929211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929211 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -137.090 Base-Backbone interact. energy: -2.581 local terms energy: -144.102622 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -43.153 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -515.309524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.309524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.309524 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -144.133 Base-Backbone interact. energy: 0.767 local terms energy: -144.917003 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -43.387 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: 283 Temperature: 1.300000 Total energy: -310.859624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.859624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.859624 (E_RNA) where: Base-Base interactions energy: -209.450 where: short stacking energy: -90.315 Base-Backbone interact. energy: 0.400 local terms energy: -101.810227 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -23.242 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -146.213362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.213362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.213362 (E_RNA) where: Base-Base interactions energy: -78.339 where: short stacking energy: -44.972 Base-Backbone interact. energy: 0.428 local terms energy: -68.302504 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -552.412693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.412693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.412693 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.364 local terms energy: -152.486817 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -550.070341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.070341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070341 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.161 local terms energy: -154.884006 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -544.700222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.700222 (E_RNA) where: Base-Base interactions energy: -384.856 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.664 local terms energy: -159.180233 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -539.812171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.812171 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.061 local terms energy: -156.210091 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.525 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -532.278736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.278736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278736 (E_RNA) where: Base-Base interactions energy: -385.338 where: short stacking energy: -145.589 Base-Backbone interact. energy: -1.350 local terms energy: -145.591191 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -43.743 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -526.717417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.717417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.717417 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -140.869 Base-Backbone interact. energy: -1.482 local terms energy: -144.728012 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -515.637811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.637811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637811 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.762 local terms energy: -136.484933 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -45.883 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: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -506.194004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.194004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.194004 (E_RNA) where: Base-Base interactions energy: -367.211 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.528 local terms energy: -138.455349 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -44.322 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: 284 Temperature: 1.300000 Total energy: -256.363231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.363231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.363231 (E_RNA) where: Base-Base interactions energy: -164.205 where: short stacking energy: -74.558 Base-Backbone interact. energy: 0.125 local terms energy: -92.282666 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -118.359773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.359773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.359773 (E_RNA) where: Base-Base interactions energy: -43.582 where: short stacking energy: -41.759 Base-Backbone interact. energy: -0.382 local terms energy: -74.395511 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: 0.402 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: 285 Temperature: 0.900000 Total energy: -564.202713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.202713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.202713 (E_RNA) where: Base-Base interactions energy: -402.700 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.815 local terms energy: -160.687544 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -546.361146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.361146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.361146 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.260 local terms energy: -160.309280 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -541.125885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.125885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125885 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.930 local terms energy: -153.370508 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.079 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: 285 Temperature: 1.050000 Total energy: -545.015907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.015907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.015907 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -154.755 Base-Backbone interact. energy: 0.897 local terms energy: -153.503924 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -529.195064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.195064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.195064 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -155.504 Base-Backbone interact. energy: -1.439 local terms energy: -139.823612 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -533.667713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.667713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667713 (E_RNA) where: Base-Base interactions energy: -387.179 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.711 local terms energy: -145.777829 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -44.934 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: 285 Temperature: 1.200000 Total energy: -513.386330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.386330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386330 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.385 local terms energy: -140.225268 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -45.206 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -509.110756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.110756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.110756 (E_RNA) where: Base-Base interactions energy: -368.223 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.008 local terms energy: -140.879704 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -43.989 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: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -282.147756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.147756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.147756 (E_RNA) where: Base-Base interactions energy: -181.054 where: short stacking energy: -69.320 Base-Backbone interact. energy: 0.503 local terms energy: -101.596927 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -133.806429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.806429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.806429 (E_RNA) where: Base-Base interactions energy: -50.818 where: short stacking energy: -50.466 Base-Backbone interact. energy: -1.116 local terms energy: -81.872552 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -559.864543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.864543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.864543 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -151.982 Base-Backbone interact. energy: -1.121 local terms energy: -159.488876 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.618 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -552.557644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557644 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -156.718 Base-Backbone interact. energy: -1.708 local terms energy: -143.473763 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -46.863 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -540.662584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.662584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.662584 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -150.626 Base-Backbone interact. energy: -1.388 local terms energy: -148.219713 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -45.838 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -542.938592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.938592 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.732 local terms energy: -152.358257 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -46.413 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -528.011277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.011277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.011277 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.718 local terms energy: -147.073309 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -527.933914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.933914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.933914 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.001 local terms energy: -139.741358 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -518.974540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974540 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -148.850 Base-Backbone interact. energy: -1.222 local terms energy: -135.209572 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -42.140 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -512.006867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.006867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.006867 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -146.316 Base-Backbone interact. energy: 0.494 local terms energy: -133.046915 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -279.836190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.836190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.836190 (E_RNA) where: Base-Base interactions energy: -173.135 where: short stacking energy: -78.205 Base-Backbone interact. energy: 0.274 local terms energy: -106.975219 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -21.645 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: 286 Temperature: 1.350000 Total energy: -132.512410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.512410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.512410 (E_RNA) where: Base-Base interactions energy: -63.779 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.166 local terms energy: -68.567488 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: 7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -557.282586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282586 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.895 local terms energy: -161.326848 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.396 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: 287 Temperature: 0.950000 Total energy: -558.536761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536761 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.330 local terms energy: -152.941415 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -544.126143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.126143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.126143 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.332 local terms energy: -156.362893 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -44.928 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: 287 Temperature: 1.050000 Total energy: -546.355369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355369 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -153.010 Base-Backbone interact. energy: -1.687 local terms energy: -151.394909 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.254 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -529.520650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.520650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.520650 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.105 local terms energy: -140.360272 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -43.428 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: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -530.235815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.235815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235815 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.006 local terms energy: -140.463410 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -46.648 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -508.785560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.785560 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.115 local terms energy: -140.411434 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -504.012913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.012913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.012913 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.340 local terms energy: -138.857764 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -43.899 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -292.556692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.556692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.556692 (E_RNA) where: Base-Base interactions energy: -191.098 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.211 local terms energy: -101.247364 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -123.645918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.645918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.645918 (E_RNA) where: Base-Base interactions energy: -41.776 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.456 local terms energy: -81.414117 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -549.488810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.488810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.488810 (E_RNA) where: Base-Base interactions energy: -400.308 where: short stacking energy: -158.509 Base-Backbone interact. energy: 0.171 local terms energy: -149.351355 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -549.938750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938750 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -156.188 Base-Backbone interact. energy: -1.092 local terms energy: -151.228434 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -538.905426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.905426 (E_RNA) where: Base-Base interactions energy: -392.358 where: short stacking energy: -154.334 Base-Backbone interact. energy: -1.051 local terms energy: -145.496004 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -45.162 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -533.467662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.467662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.467662 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -156.551 Base-Backbone interact. energy: -2.213 local terms energy: -136.886132 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -541.031122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031122 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.558 local terms energy: -143.888891 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -527.643529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.643529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.643529 (E_RNA) where: Base-Base interactions energy: -383.123 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.001 local terms energy: -144.519098 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -518.070085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.070085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.070085 (E_RNA) where: Base-Base interactions energy: -377.536 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.102 local terms energy: -140.431825 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -43.140 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -502.663142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.663142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.663142 (E_RNA) where: Base-Base interactions energy: -366.591 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.070 local terms energy: -136.002498 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -310.046573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.046573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.046573 (E_RNA) where: Base-Base interactions energy: -211.189 where: short stacking energy: -92.674 Base-Backbone interact. energy: 0.009 local terms energy: -98.866790 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -18.658 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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -165.297156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.297156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.297156 (E_RNA) where: Base-Base interactions energy: -80.013 where: short stacking energy: -41.381 Base-Backbone interact. energy: -2.074 local terms energy: -83.210937 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -558.007964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.007964 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.938 local terms energy: -155.777646 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -46.992 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -546.864434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864434 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -149.957 Base-Backbone interact. energy: -1.033 local terms energy: -149.821744 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -542.381038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381038 (E_RNA) where: Base-Base interactions energy: -388.292 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.697 local terms energy: -153.391358 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -533.899412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899412 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.358 local terms energy: -148.753147 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -538.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.962302 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.001 local terms energy: -156.820457 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.676 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -532.745718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.745718 (E_RNA) where: Base-Base interactions energy: -383.253 where: short stacking energy: -151.420 Base-Backbone interact. energy: -1.187 local terms energy: -148.305328 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.146 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -524.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.502363 (E_RNA) where: Base-Base interactions energy: -382.657 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.126 local terms energy: -141.718984 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -45.934 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -494.344222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.344222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.344222 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.195 local terms energy: -129.992923 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -324.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.384916 (E_RNA) where: Base-Base interactions energy: -204.069 where: short stacking energy: -88.535 Base-Backbone interact. energy: -0.991 local terms energy: -119.324588 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -179.596449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.596449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.596449 (E_RNA) where: Base-Base interactions energy: -98.766 where: short stacking energy: -41.353 Base-Backbone interact. energy: 1.171 local terms energy: -82.001102 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -552.721697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.721697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721697 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.193 local terms energy: -151.977922 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.948 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -556.695397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.695397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695397 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.003 local terms energy: -158.372839 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.163 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -543.731423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.731423 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -155.191 Base-Backbone interact. energy: -1.591 local terms energy: -147.405558 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -531.987438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.987438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987438 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.192 local terms energy: -146.903019 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -527.410122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.410122 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.529 local terms energy: -137.967321 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -44.847 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -521.332453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.332453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332453 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.438 local terms energy: -143.745561 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -45.849 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -508.590240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.590240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.590240 (E_RNA) where: Base-Base interactions energy: -367.129 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.719 local terms energy: -140.741705 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -506.284633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.284633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.284633 (E_RNA) where: Base-Base interactions energy: -363.319 where: short stacking energy: -136.568 Base-Backbone interact. energy: -1.390 local terms energy: -141.575696 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -45.492 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -346.332455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.332455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.332455 (E_RNA) where: Base-Base interactions energy: -229.870 where: short stacking energy: -96.215 Base-Backbone interact. energy: 0.758 local terms energy: -117.220401 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -127.062492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.062492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.062492 (E_RNA) where: Base-Base interactions energy: -38.894 where: short stacking energy: -33.668 Base-Backbone interact. energy: -0.248 local terms energy: -87.920039 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -560.626822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626822 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -153.659 Base-Backbone interact. energy: -1.389 local terms energy: -160.090895 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.993 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: 291 Temperature: 0.950000 Total energy: -556.166535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166535 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.372 local terms energy: -158.227393 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -548.437654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437654 (E_RNA) where: Base-Base interactions energy: -392.874 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.253 local terms energy: -155.310292 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -531.156608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.156608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156608 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -147.332 Base-Backbone interact. energy: -1.707 local terms energy: -145.699028 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -527.984116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.984116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984116 (E_RNA) where: Base-Base interactions energy: -384.225 where: short stacking energy: -148.817 Base-Backbone interact. energy: -1.357 local terms energy: -142.401956 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -515.387641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.387641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387641 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -146.642 Base-Backbone interact. energy: -1.455 local terms energy: -139.377706 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -47.557 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -525.099322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.099322 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.950 local terms energy: -136.694768 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -511.454846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.454846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.454846 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -138.196 Base-Backbone interact. energy: 1.022 local terms energy: -141.065410 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -374.082597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.082597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.082597 (E_RNA) where: Base-Base interactions energy: -253.155 where: short stacking energy: -99.860 Base-Backbone interact. energy: -1.759 local terms energy: -119.168227 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -142.030170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.030170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.030170 (E_RNA) where: Base-Base interactions energy: -44.194 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.115 local terms energy: -97.720357 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -553.285824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.285824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.285824 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -149.891 Base-Backbone interact. energy: -0.687 local terms energy: -151.454141 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.468 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -550.835742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.835742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.835742 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -158.386 Base-Backbone interact. energy: -1.296 local terms energy: -153.304272 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -547.854297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.854297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.854297 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -155.510 Base-Backbone interact. energy: -1.242 local terms energy: -148.844153 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -47.285 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: 292 Temperature: 1.050000 Total energy: -545.677584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.677584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677584 (E_RNA) where: Base-Base interactions energy: -389.984 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.298 local terms energy: -155.395475 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -46.185 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -527.698492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698492 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.010 local terms energy: -140.885414 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -525.575560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.575560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.575560 (E_RNA) where: Base-Base interactions energy: -382.578 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.275 local terms energy: -142.722345 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -523.602239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.602239 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.007 local terms energy: -143.197121 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -504.256446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.256446 (E_RNA) where: Base-Base interactions energy: -368.147 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.637 local terms energy: -135.472940 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -359.644208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.644208 (E_RNA) where: Base-Base interactions energy: -241.374 where: short stacking energy: -97.134 Base-Backbone interact. energy: -0.646 local terms energy: -117.624327 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -135.958689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.958689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.958689 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -49.136 Base-Backbone interact. energy: 0.345 local terms energy: -83.499533 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -11.274 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -554.329438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.329438 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -155.482 Base-Backbone interact. energy: -1.118 local terms energy: -155.061720 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -548.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777266 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -154.631 Base-Backbone interact. energy: -1.306 local terms energy: -154.652474 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -532.834254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.834254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.834254 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.003 local terms energy: -142.260109 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -543.782040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782040 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.949 local terms energy: -154.419323 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.521 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -520.585925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.585925 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.576 local terms energy: -136.614067 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -537.503091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503091 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -146.150 Base-Backbone interact. energy: -0.038 local terms energy: -149.744994 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -41.948 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: 293 Temperature: 1.200000 Total energy: -513.191287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.191287 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -144.911 Base-Backbone interact. energy: -1.636 local terms energy: -133.974834 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -44.523 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -501.660814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.660814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.660814 (E_RNA) where: Base-Base interactions energy: -352.767 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.788 local terms energy: -148.106092 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -40.707 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: 293 Temperature: 1.300000 Total energy: -369.953991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.953991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.953991 (E_RNA) where: Base-Base interactions energy: -252.596 where: short stacking energy: -103.612 Base-Backbone interact. energy: 4.698 local terms energy: -122.055620 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.164 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -121.295096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.295096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.295096 (E_RNA) where: Base-Base interactions energy: -49.305 where: short stacking energy: -32.822 Base-Backbone interact. energy: 0.354 local terms energy: -72.344164 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.920 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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -557.883752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883752 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.751 local terms energy: -152.708779 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -47.516 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -541.817338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.817338 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.306 local terms energy: -146.703104 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -549.155669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155669 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.846 local terms energy: -155.382313 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -532.073739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.073739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073739 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.412 local terms energy: -152.399411 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -44.471 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: 294 Temperature: 1.100000 Total energy: -544.471974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.471974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.471974 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.001 local terms energy: -151.585840 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -43.339 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -516.611001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.611001 (E_RNA) where: Base-Base interactions energy: -377.799 where: short stacking energy: -144.682 Base-Backbone interact. energy: 0.231 local terms energy: -139.043185 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -510.209936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.209936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.209936 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -143.245 Base-Backbone interact. energy: -1.270 local terms energy: -132.710336 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -513.963846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.963846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.963846 (E_RNA) where: Base-Base interactions energy: -368.781 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.158 local terms energy: -145.025366 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -373.401637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.401637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401637 (E_RNA) where: Base-Base interactions energy: -248.610 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.220 local terms energy: -124.571437 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -15.515 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -119.369222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.369222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.369222 (E_RNA) where: Base-Base interactions energy: -34.227 where: short stacking energy: -27.944 Base-Backbone interact. energy: -2.153 local terms energy: -82.989003 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: 7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -557.357685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.357685 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.361 local terms energy: -161.751859 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -546.423374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423374 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.163 local terms energy: -150.930228 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -543.465262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.465262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465262 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -155.378 Base-Backbone interact. energy: -1.105 local terms energy: -145.885963 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -531.073406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.073406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073406 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -152.657 Base-Backbone interact. energy: -1.427 local terms energy: -141.146294 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -44.799 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: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -531.764550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764550 (E_RNA) where: Base-Base interactions energy: -381.109 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.622 local terms energy: -150.033231 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -525.587455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.587455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.587455 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -152.973 Base-Backbone interact. energy: 0.866 local terms energy: -138.226992 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -518.962759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.962759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.962759 (E_RNA) where: Base-Base interactions energy: -380.391 where: short stacking energy: -148.351 Base-Backbone interact. energy: 0.115 local terms energy: -138.687069 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -509.399694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.399694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.399694 (E_RNA) where: Base-Base interactions energy: -370.457 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.083 local terms energy: -138.859560 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -42.791 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: 295 Temperature: 1.300000 Total energy: -386.659089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.659089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.659089 (E_RNA) where: Base-Base interactions energy: -278.558 where: short stacking energy: -118.939 Base-Backbone interact. energy: -0.066 local terms energy: -108.034822 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -29.275 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -120.738966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.738966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.738966 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -40.498 Base-Backbone interact. energy: -0.770 local terms energy: -65.242072 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: 5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -557.785181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785181 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.022 local terms energy: -155.536756 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -549.832196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832196 (E_RNA) where: Base-Base interactions energy: -395.022 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.370 local terms energy: -154.439881 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -558.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206720 (E_RNA) where: Base-Base interactions energy: -404.795 where: short stacking energy: -159.087 Base-Backbone interact. energy: -1.648 local terms energy: -151.764225 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -542.586032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.586032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586032 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.373 local terms energy: -153.493823 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -530.453761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.453761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.453761 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -141.345 Base-Backbone interact. energy: -2.104 local terms energy: -152.844040 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -45.745 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -524.493131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.493131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493131 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.194 local terms energy: -143.442808 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -494.543842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.543842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.543842 (E_RNA) where: Base-Base interactions energy: -350.259 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.291 local terms energy: -143.993872 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -506.358476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.358476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.358476 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.062 local terms energy: -136.959152 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -43.065 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -366.471824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.471824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.471824 (E_RNA) where: Base-Base interactions energy: -245.908 where: short stacking energy: -94.425 Base-Backbone interact. energy: 0.862 local terms energy: -121.426064 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.772 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -131.211392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.211392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.211392 (E_RNA) where: Base-Base interactions energy: -46.454 where: short stacking energy: -46.107 Base-Backbone interact. energy: -0.334 local terms energy: -84.423479 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -18.236 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -551.498281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.498281 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.881 local terms energy: -157.911635 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -548.922904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.922904 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -152.982 Base-Backbone interact. energy: -1.271 local terms energy: -148.711900 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -551.096035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.096035 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -153.048 Base-Backbone interact. energy: -1.047 local terms energy: -154.202858 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.721 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -556.675838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.675838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675838 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -159.685 Base-Backbone interact. energy: -1.914 local terms energy: -155.549786 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -527.718243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.718243 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -148.781 Base-Backbone interact. energy: -1.841 local terms energy: -141.218715 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -44.898 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -525.724251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.724251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.724251 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -144.698 Base-Backbone interact. energy: -1.664 local terms energy: -150.569995 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -496.218153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.218153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.218153 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -137.527 Base-Backbone interact. energy: -0.002 local terms energy: -145.806534 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -516.266323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.266323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.266323 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -142.081 Base-Backbone interact. energy: 0.340 local terms energy: -141.244313 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -357.360219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.360219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.360219 (E_RNA) where: Base-Base interactions energy: -254.465 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.669 local terms energy: -102.226013 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -17.669 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -129.665660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.665660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.665660 (E_RNA) where: Base-Base interactions energy: -46.215 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.352 local terms energy: -83.098911 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -1.207 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -555.500336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500336 (E_RNA) where: Base-Base interactions energy: -400.985 where: short stacking energy: -155.838 Base-Backbone interact. energy: -1.151 local terms energy: -153.364862 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.126 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -548.316168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.316168 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.217 local terms energy: -151.921981 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -44.604 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: 298 Temperature: 1.000000 Total energy: -553.656416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656416 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -152.800 Base-Backbone interact. energy: -1.675 local terms energy: -158.547737 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -546.648721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.648721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.648721 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.407 local terms energy: -155.876986 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -538.153622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.153622 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.838 local terms energy: -145.429017 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -516.214157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214157 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -144.453 Base-Backbone interact. energy: -1.389 local terms energy: -138.101615 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -522.184021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184021 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.295 local terms energy: -140.158724 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -46.625 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: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -485.211169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.211169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.211169 (E_RNA) where: Base-Base interactions energy: -346.975 where: short stacking energy: -129.708 Base-Backbone interact. energy: 0.095 local terms energy: -138.331621 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.765 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -432.541198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.541198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.541198 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -111.927 Base-Backbone interact. energy: -1.088 local terms energy: -136.517309 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -132.056745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.056745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.056745 (E_RNA) where: Base-Base interactions energy: -56.376 where: short stacking energy: -40.563 Base-Backbone interact. energy: 1.554 local terms energy: -77.234251 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -553.134650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.134650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134650 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.386 local terms energy: -153.466418 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -552.919347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919347 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -157.860 Base-Backbone interact. energy: -2.031 local terms energy: -150.992500 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -541.364172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.364172 (E_RNA) where: Base-Base interactions energy: -387.641 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.936 local terms energy: -152.786851 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -536.871118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871118 (E_RNA) where: Base-Base interactions energy: -388.535 where: short stacking energy: -149.531 Base-Backbone interact. energy: -1.985 local terms energy: -146.351130 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -532.139781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.139781 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.297 local terms energy: -152.259379 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -45.834 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -523.069852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.069852 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.090 local terms energy: -135.515361 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -513.963596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.963596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.963596 (E_RNA) where: Base-Base interactions energy: -378.726 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.583 local terms energy: -134.653998 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -504.566547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.566547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.566547 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -134.353 Base-Backbone interact. energy: 0.370 local terms energy: -132.697897 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -416.834545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.834545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.834545 (E_RNA) where: Base-Base interactions energy: -285.423 where: short stacking energy: -124.218 Base-Backbone interact. energy: 0.036 local terms energy: -131.447853 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -119.139893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.139893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.139893 (E_RNA) where: Base-Base interactions energy: -44.702 where: short stacking energy: -36.040 Base-Backbone interact. energy: 4.048 local terms energy: -78.486168 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -555.706985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706985 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -156.704 Base-Backbone interact. energy: -1.854 local terms energy: -158.881967 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -548.227548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227548 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.333 local terms energy: -142.632249 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.773 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -538.274410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.274410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.274410 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.977 local terms energy: -148.285265 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.470 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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -529.559742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.559742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559742 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -151.674 Base-Backbone interact. energy: -1.800 local terms energy: -143.339498 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -527.692649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.692649 (E_RNA) where: Base-Base interactions energy: -378.301 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.269 local terms energy: -149.122608 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -516.531587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.531587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531587 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.001 local terms energy: -143.287783 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -517.401396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.401396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.401396 (E_RNA) where: Base-Base interactions energy: -363.877 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.819 local terms energy: -152.705577 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -510.659839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.659839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.659839 (E_RNA) where: Base-Base interactions energy: -383.779 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.242 local terms energy: -126.639474 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -45.187 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -408.715617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.715617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.715617 (E_RNA) where: Base-Base interactions energy: -283.706 where: short stacking energy: -106.672 Base-Backbone interact. energy: -0.498 local terms energy: -124.511029 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -32.613 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: 300 Temperature: 1.350000 Total energy: -151.497960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.497960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.497960 (E_RNA) where: Base-Base interactions energy: -68.560 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.174 local terms energy: -82.764074 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -553.883018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.883018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.883018 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.011 local terms energy: -154.224419 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -547.015676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015676 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.230 local terms energy: -159.679690 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -542.950094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950094 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.654 local terms energy: -143.941775 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -536.372884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.372884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372884 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.414 local terms energy: -140.892712 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -533.875729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.875729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.875729 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.216 local terms energy: -153.451211 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -44.089 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -529.461053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.461053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.461053 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.815 local terms energy: -147.155559 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -526.253042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.253042 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.023 local terms energy: -138.820572 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -503.357796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.357796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.357796 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.003 local terms energy: -131.442193 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -423.290852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.290852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.290852 (E_RNA) where: Base-Base interactions energy: -286.697 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.295 local terms energy: -136.299055 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.922 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: 301 Temperature: 1.350000 Total energy: -217.494385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.494385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.494385 (E_RNA) where: Base-Base interactions energy: -121.376 where: short stacking energy: -51.127 Base-Backbone interact. energy: 0.689 local terms energy: -96.807368 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -21.795 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -557.670606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670606 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.503 local terms energy: -161.207333 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -549.301895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301895 (E_RNA) where: Base-Base interactions energy: -389.458 where: short stacking energy: -153.036 Base-Backbone interact. energy: 0.202 local terms energy: -160.045937 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -552.685955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.685955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.685955 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -153.787 Base-Backbone interact. energy: -2.769 local terms energy: -160.480019 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -533.409589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.409589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.409589 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -146.498 Base-Backbone interact. energy: 1.239 local terms energy: -153.356002 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -45.868 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: 302 Temperature: 1.100000 Total energy: -526.791238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791238 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -148.686 Base-Backbone interact. energy: 0.770 local terms energy: -144.647939 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -515.970496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.970496 (E_RNA) where: Base-Base interactions energy: -369.804 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.082 local terms energy: -146.084873 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -40.175 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: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -518.371671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.371671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.371671 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.827 local terms energy: -132.770071 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -40.857 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -498.882767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.882767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.882767 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -139.038 Base-Backbone interact. energy: 0.548 local terms energy: -135.580971 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -41.800 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: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -455.317668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.317668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.317668 (E_RNA) where: Base-Base interactions energy: -334.893 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.030 local terms energy: -120.395404 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -40.663 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: 302 Temperature: 1.350000 Total energy: -215.212409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.212409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.212409 (E_RNA) where: Base-Base interactions energy: -136.939 where: short stacking energy: -66.443 Base-Backbone interact. energy: 0.593 local terms energy: -78.866307 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -552.571946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.571946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.571946 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.330 local terms energy: -151.595032 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -547.558964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.558964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.558964 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -150.654 Base-Backbone interact. energy: -1.347 local terms energy: -155.994256 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -547.122827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.122827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122827 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.028 local terms energy: -143.546212 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -535.891656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.891656 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -157.209 Base-Backbone interact. energy: 0.358 local terms energy: -140.363955 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -526.859270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.859270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859270 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -155.823 Base-Backbone interact. energy: -1.724 local terms energy: -138.558160 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -517.160111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.160111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.160111 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -149.590 Base-Backbone interact. energy: 0.784 local terms energy: -133.596040 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -42.785 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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -496.675601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.675601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.675601 (E_RNA) where: Base-Base interactions energy: -355.147 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.135 local terms energy: -141.393875 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -40.730 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -512.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.336314 (E_RNA) where: Base-Base interactions energy: -370.545 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.724 local terms energy: -141.067154 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -506.537450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.537450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537450 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.723 local terms energy: -144.705369 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -43.474 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -151.035319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.035319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.035319 (E_RNA) where: Base-Base interactions energy: -64.626 where: short stacking energy: -37.250 Base-Backbone interact. energy: -0.635 local terms energy: -85.774482 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -557.435857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435857 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -153.004 Base-Backbone interact. energy: -1.921 local terms energy: -154.517734 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -46.193 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -551.664657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664657 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -154.850 Base-Backbone interact. energy: -1.504 local terms energy: -155.744787 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -544.089494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.089494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089494 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.790 local terms energy: -147.403618 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -537.798739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.798739 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.728 local terms energy: -153.420044 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -531.225945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.225945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225945 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.767 local terms energy: -138.122640 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -520.463446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.463446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463446 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.010 local terms energy: -135.699261 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -44.016 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -516.958509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.958509 (E_RNA) where: Base-Base interactions energy: -379.849 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.319 local terms energy: -136.790648 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -44.793 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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -501.356616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.356616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.356616 (E_RNA) where: Base-Base interactions energy: -367.683 where: short stacking energy: -139.635 Base-Backbone interact. energy: 0.758 local terms energy: -134.430988 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -498.364966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.364966 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -139.052 Base-Backbone interact. energy: -1.754 local terms energy: -128.446347 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -42.923 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -125.838282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.838282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.838282 (E_RNA) where: Base-Base interactions energy: -54.084 where: short stacking energy: -50.381 Base-Backbone interact. energy: -0.347 local terms energy: -71.407533 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -4.458 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: 305 Temperature: 0.900000 Total energy: -558.690882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.690882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690882 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.879 local terms energy: -150.644774 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -48.262 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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -551.124523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.124523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.124523 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.300 local terms energy: -152.739990 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.705 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -540.493934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.493934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493934 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.215 local terms energy: -150.938961 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -542.695793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.695793 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.004 local terms energy: -153.573884 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -527.027769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.027769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027769 (E_RNA) where: Base-Base interactions energy: -391.823 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.480 local terms energy: -134.724665 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -45.600 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: 305 Temperature: 1.150000 Total energy: -526.762913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.762913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.762913 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -152.740 Base-Backbone interact. energy: 0.130 local terms energy: -144.479165 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -46.443 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -517.257497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.257497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257497 (E_RNA) where: Base-Base interactions energy: -380.284 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.326 local terms energy: -136.647405 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -501.508109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.508109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.508109 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -146.393 Base-Backbone interact. energy: 0.326 local terms energy: -130.030752 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -501.364701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.364701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364701 (E_RNA) where: Base-Base interactions energy: -361.694 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.272 local terms energy: -139.398075 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -119.389144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.389144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.389144 (E_RNA) where: Base-Base interactions energy: -34.144 where: short stacking energy: -31.539 Base-Backbone interact. energy: 0.421 local terms energy: -85.665977 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -553.282616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.282616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282616 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -154.270 Base-Backbone interact. energy: 0.148 local terms energy: -156.268591 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -549.187268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.187268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187268 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.243 local terms energy: -153.033307 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -46.082 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -546.309603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.309603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.309603 (E_RNA) where: Base-Base interactions energy: -398.336 where: short stacking energy: -150.462 Base-Backbone interact. energy: -1.089 local terms energy: -146.884842 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -45.759 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -526.438821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.438821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438821 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.003 local terms energy: -143.816299 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -539.196312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196312 (E_RNA) where: Base-Base interactions energy: -390.999 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.001 local terms energy: -148.196294 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -516.686688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686688 (E_RNA) where: Base-Base interactions energy: -369.021 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.563 local terms energy: -147.102379 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -46.210 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -517.419767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.419767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.419767 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -147.379 Base-Backbone interact. energy: -1.388 local terms energy: -136.633321 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -44.595 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: 306 Temperature: 1.250000 Total energy: -505.804845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.804845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.804845 (E_RNA) where: Base-Base interactions energy: -361.665 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.103 local terms energy: -144.036795 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -492.082965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.082965 (E_RNA) where: Base-Base interactions energy: -355.192 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.506 local terms energy: -136.384666 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -42.555 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: 306 Temperature: 1.350000 Total energy: -146.411297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.411297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.411297 (E_RNA) where: Base-Base interactions energy: -70.976 where: short stacking energy: -38.872 Base-Backbone interact. energy: -0.300 local terms energy: -75.135631 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: 2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -552.740051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.740051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740051 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.336 local terms energy: -153.107065 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -551.106691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.106691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.106691 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -152.494 Base-Backbone interact. energy: -1.949 local terms energy: -153.726472 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -539.373079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.373079 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.008 local terms energy: -149.821102 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -523.499225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.499225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499225 (E_RNA) where: Base-Base interactions energy: -376.201 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.322 local terms energy: -146.976378 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -533.158611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.158611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.158611 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -140.946 Base-Backbone interact. energy: -0.013 local terms energy: -152.102684 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -521.005910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.005910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.005910 (E_RNA) where: Base-Base interactions energy: -373.582 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.898 local terms energy: -146.526045 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -505.823674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.823674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823674 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -142.676 Base-Backbone interact. energy: -0.180 local terms energy: -122.391619 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -495.024105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.024105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.024105 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -128.176 Base-Backbone interact. energy: -0.744 local terms energy: -135.477093 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -43.164 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: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -490.243997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.243997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.243997 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -148.217 Base-Backbone interact. energy: 1.557 local terms energy: -116.932757 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -113.959583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.959583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.959583 (E_RNA) where: Base-Base interactions energy: -46.109 where: short stacking energy: -30.937 Base-Backbone interact. energy: 1.312 local terms energy: -69.163120 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: 4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -555.824254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.824254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824254 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -156.793 Base-Backbone interact. energy: -1.514 local terms energy: -157.939591 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -541.485541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485541 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.433 local terms energy: -150.686756 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -553.402623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402623 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.418 local terms energy: -154.526654 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -527.382044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.382044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382044 (E_RNA) where: Base-Base interactions energy: -379.342 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.515 local terms energy: -147.524668 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -44.397 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: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -536.985553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.985553 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.010 local terms energy: -152.005046 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -46.575 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -522.488541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.488541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.488541 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -149.434 Base-Backbone interact. energy: -0.125 local terms energy: -146.717329 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -517.424205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.424205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.424205 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -144.623 Base-Backbone interact. energy: 0.369 local terms energy: -139.336429 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -44.367 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -509.339144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.339144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.339144 (E_RNA) where: Base-Base interactions energy: -377.043 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.002 local terms energy: -132.294199 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -510.558816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.558816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558816 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.017 local terms energy: -135.343959 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -123.553873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.553873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.553873 (E_RNA) where: Base-Base interactions energy: -41.648 where: short stacking energy: -29.838 Base-Backbone interact. energy: -0.361 local terms energy: -81.544140 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -557.605768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.605768 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.962 local terms energy: -155.631815 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -44.755 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -547.913395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913395 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.002 local terms energy: -151.766536 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -542.477720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.477720 (E_RNA) where: Base-Base interactions energy: -399.539 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.001 local terms energy: -142.937569 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -46.601 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -541.207356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.207356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207356 (E_RNA) where: Base-Base interactions energy: -385.656 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.681 local terms energy: -154.870522 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -523.472867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.472867 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.007 local terms energy: -136.767425 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -518.753932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.753932 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.196 local terms energy: -141.326000 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -41.820 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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -519.461838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.461838 (E_RNA) where: Base-Base interactions energy: -369.958 where: short stacking energy: -146.949 Base-Backbone interact. energy: -1.991 local terms energy: -147.512780 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -504.578074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.578074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.578074 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -143.048 Base-Backbone interact. energy: 0.042 local terms energy: -135.892073 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -499.186488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.186488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.186488 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -141.467 Base-Backbone interact. energy: 0.545 local terms energy: -133.951359 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -45.549 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: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -143.532519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.532519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.532519 (E_RNA) where: Base-Base interactions energy: -61.668 where: short stacking energy: -39.086 Base-Backbone interact. energy: -1.365 local terms energy: -80.499874 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -8.417 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: 310 Temperature: 0.900000 Total energy: -562.622996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.622996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.622996 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -159.406 Base-Backbone interact. energy: -2.570 local terms energy: -152.431673 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.084 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -551.069102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069102 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -155.407 Base-Backbone interact. energy: -1.096 local terms energy: -143.191027 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -539.251777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.251777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.251777 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.082 local terms energy: -149.040117 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.019 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -537.517751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.517751 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.519 local terms energy: -152.476535 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -528.727301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.727301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.727301 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.057 local terms energy: -139.560847 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -512.918103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.918103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.918103 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.402 local terms energy: -134.998538 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -40.747 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -519.716204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716204 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -145.286 Base-Backbone interact. energy: -1.600 local terms energy: -144.075706 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -45.404 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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -506.554864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.554864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.554864 (E_RNA) where: Base-Base interactions energy: -360.117 where: short stacking energy: -132.545 Base-Backbone interact. energy: -0.572 local terms energy: -145.865925 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -499.059256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.059256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059256 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -143.666 Base-Backbone interact. energy: -1.682 local terms energy: -131.163424 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -131.812593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.812593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.812593 (E_RNA) where: Base-Base interactions energy: -39.945 where: short stacking energy: -31.101 Base-Backbone interact. energy: 0.213 local terms energy: -92.080679 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -10.876 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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -553.807664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807664 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.311 local terms energy: -159.045797 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -554.447680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.447680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447680 (E_RNA) where: Base-Base interactions energy: -403.988 where: short stacking energy: -156.630 Base-Backbone interact. energy: -1.120 local terms energy: -149.339529 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -45.112 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -555.589943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589943 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -155.401 Base-Backbone interact. energy: -1.278 local terms energy: -155.210086 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -47.421 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -531.661246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.661246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.661246 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.287 local terms energy: -148.078994 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -43.147 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: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -544.140551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.140551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.140551 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.592 local terms energy: -152.461711 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -512.438459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.438459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.438459 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.551 local terms energy: -134.012344 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -511.492729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.492729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.492729 (E_RNA) where: Base-Base interactions energy: -366.083 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.311 local terms energy: -145.098249 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -509.894262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894262 (E_RNA) where: Base-Base interactions energy: -371.911 where: short stacking energy: -142.684 Base-Backbone interact. energy: -1.052 local terms energy: -136.931932 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -44.024 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -500.228057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.228057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.228057 (E_RNA) where: Base-Base interactions energy: -368.263 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.108 local terms energy: -131.856718 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -43.606 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -147.685716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.685716 (E_RNA) where: Base-Base interactions energy: -69.174 where: short stacking energy: -58.063 Base-Backbone interact. energy: 3.542 local terms energy: -82.053699 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -11.078 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -555.028190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028190 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.792 local terms energy: -148.894036 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -547.115929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.115929 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.057 local terms energy: -154.327561 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.968 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -536.038732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.038732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038732 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -138.166 Base-Backbone interact. energy: -1.633 local terms energy: -160.104713 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -538.269903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269903 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.482 local terms energy: -155.413581 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -523.457985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.457985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.457985 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.120 local terms energy: -144.332082 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -534.545880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.545880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545880 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -146.013 Base-Backbone interact. energy: -1.399 local terms energy: -147.409087 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -510.409819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.409819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.409819 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.657 local terms energy: -146.294309 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -502.992424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.992424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.992424 (E_RNA) where: Base-Base interactions energy: -371.680 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.290 local terms energy: -131.021918 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -499.785463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.785463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.785463 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -139.857 Base-Backbone interact. energy: -1.659 local terms energy: -129.798151 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -124.293613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.293613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.293613 (E_RNA) where: Base-Base interactions energy: -44.808 where: short stacking energy: -35.452 Base-Backbone interact. energy: 0.103 local terms energy: -79.588725 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: 1.870 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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -561.705763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.705763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.705763 (E_RNA) where: Base-Base interactions energy: -398.001 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.920 local terms energy: -162.784770 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -546.015317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.015317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.015317 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -149.322 Base-Backbone interact. energy: -1.960 local terms energy: -152.823685 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -46.113 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: 313 Temperature: 1.000000 Total energy: -535.969606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969606 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.856 local terms energy: -143.271779 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -44.611 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -533.834663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.834663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834663 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.126 local terms energy: -147.519868 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -537.078812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.078812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.078812 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.004 local terms energy: -145.688924 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -47.585 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: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -522.543906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.543906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.543906 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -149.063 Base-Backbone interact. energy: 0.887 local terms energy: -142.792798 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -515.553727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.553727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.553727 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.056 local terms energy: -139.188561 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -507.783306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.783306 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.105 local terms energy: -141.338687 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -498.424313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.424313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.424313 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -141.512 Base-Backbone interact. energy: 0.263 local terms energy: -127.686238 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -41.605 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -118.490496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.490496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.490496 (E_RNA) where: Base-Base interactions energy: -45.734 where: short stacking energy: -36.532 Base-Backbone interact. energy: 2.841 local terms energy: -75.598235 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -3.923 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -554.199776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.199776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199776 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.013 local terms energy: -152.738874 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -550.556234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.556234 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -158.752 Base-Backbone interact. energy: -1.226 local terms energy: -152.493556 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -45.915 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -549.620332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620332 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -144.787 Base-Backbone interact. energy: -1.185 local terms energy: -164.201332 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -541.914954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.914954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.914954 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -149.258 Base-Backbone interact. energy: -1.075 local terms energy: -156.024149 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -529.796812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796812 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.033 local terms energy: -146.271765 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -515.017245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.017245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.017245 (E_RNA) where: Base-Base interactions energy: -372.587 where: short stacking energy: -145.144 Base-Backbone interact. energy: -1.598 local terms energy: -140.832312 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -520.858742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.858742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.858742 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.911 local terms energy: -141.827984 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -44.807 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: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -503.211205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.211205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.211205 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.510 local terms energy: -142.855061 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -499.012606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012606 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.392 local terms energy: -149.757444 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -43.925 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -130.753250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.753250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.753250 (E_RNA) where: Base-Base interactions energy: -49.017 where: short stacking energy: -39.423 Base-Backbone interact. energy: 0.037 local terms energy: -81.773107 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -549.266065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.266065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.266065 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.186 local terms energy: -157.375977 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -544.338147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338147 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.896 local terms energy: -146.326638 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -543.594491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594491 (E_RNA) where: Base-Base interactions energy: -384.534 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.122 local terms energy: -158.938140 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -539.446166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.446166 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -150.046 Base-Backbone interact. energy: -1.018 local terms energy: -150.315921 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -528.172299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.172299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172299 (E_RNA) where: Base-Base interactions energy: -383.211 where: short stacking energy: -149.240 Base-Backbone interact. energy: -1.271 local terms energy: -143.690248 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -46.115 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -519.318442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.318442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.318442 (E_RNA) where: Base-Base interactions energy: -366.682 where: short stacking energy: -137.177 Base-Backbone interact. energy: -1.350 local terms energy: -151.286969 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -46.126 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -514.782825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.782825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.782825 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.339 local terms energy: -127.377100 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -504.848841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.848841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.848841 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.002 local terms energy: -140.882582 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -485.809269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809269 (E_RNA) where: Base-Base interactions energy: -350.773 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.402 local terms energy: -134.634579 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -44.999 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -135.305272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.305272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.305272 (E_RNA) where: Base-Base interactions energy: -50.090 where: short stacking energy: -45.391 Base-Backbone interact. energy: -1.981 local terms energy: -83.234042 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -551.045505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.045505 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -156.307 Base-Backbone interact. energy: 0.069 local terms energy: -156.762683 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -46.058 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -549.525077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525077 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.960 local terms energy: -158.135692 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.671 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: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -542.531590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531590 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.736 local terms energy: -155.109139 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -542.461292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461292 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.009 local terms energy: -159.406652 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -526.642231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642231 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -149.600 Base-Backbone interact. energy: -1.672 local terms energy: -134.918231 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -46.597 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -522.273380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.273380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.273380 (E_RNA) where: Base-Base interactions energy: -396.850 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.990 local terms energy: -124.432807 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -46.931 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: 316 Temperature: 1.200000 Total energy: -530.503355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.503355 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.106 local terms energy: -150.432499 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -506.310067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.310067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310067 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.853 local terms energy: -134.490925 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -500.318673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.318673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.318673 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.106 local terms energy: -128.769212 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -136.752867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.752867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.752867 (E_RNA) where: Base-Base interactions energy: -53.265 where: short stacking energy: -33.932 Base-Backbone interact. energy: 0.101 local terms energy: -83.589302 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: 3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -556.899561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.899561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899561 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -156.520 Base-Backbone interact. energy: -1.451 local terms energy: -156.062080 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -558.347932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347932 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -157.060 Base-Backbone interact. energy: 0.698 local terms energy: -162.692916 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.260 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -542.526527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.526527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526527 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.034 local terms energy: -153.510963 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.306 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: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -541.272388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272388 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.587 local terms energy: -153.791068 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -531.501591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.501591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.501591 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.289 local terms energy: -146.055972 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -44.662 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -519.657925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.657925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.657925 (E_RNA) where: Base-Base interactions energy: -371.914 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.398 local terms energy: -147.345516 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -523.276327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.276327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.276327 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -148.464 Base-Backbone interact. energy: 0.730 local terms energy: -132.197117 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -43.456 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -505.274178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.274178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.274178 (E_RNA) where: Base-Base interactions energy: -365.831 where: short stacking energy: -138.885 Base-Backbone interact. energy: -1.389 local terms energy: -138.054117 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -510.702265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.702265 (E_RNA) where: Base-Base interactions energy: -371.079 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.417 local terms energy: -139.206655 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -126.045577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.045577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.045577 (E_RNA) where: Base-Base interactions energy: -47.511 where: short stacking energy: -40.949 Base-Backbone interact. energy: -0.551 local terms energy: -77.983375 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -554.808518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.808518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.808518 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -158.726 Base-Backbone interact. energy: -2.080 local terms energy: -158.955737 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -547.894098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.894098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894098 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.059 local terms energy: -154.022031 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -545.809143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.809143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.809143 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -157.392 Base-Backbone interact. energy: -1.477 local terms energy: -155.320287 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -533.980565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.980565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.980565 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -145.337 Base-Backbone interact. energy: -1.116 local terms energy: -151.895090 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -528.358110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.358110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358110 (E_RNA) where: Base-Base interactions energy: -380.014 where: short stacking energy: -146.373 Base-Backbone interact. energy: 1.517 local terms energy: -149.860812 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -42.637 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -525.228849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.228849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.228849 (E_RNA) where: Base-Base interactions energy: -389.386 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.842 local terms energy: -135.000801 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -518.344592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.344592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.344592 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.821 local terms energy: -138.450365 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -44.523 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -507.881399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.881399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.881399 (E_RNA) where: Base-Base interactions energy: -364.707 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.003 local terms energy: -143.171048 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -45.104 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: 318 Temperature: 1.300000 Total energy: -501.638056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.638056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.638056 (E_RNA) where: Base-Base interactions energy: -362.205 where: short stacking energy: -138.133 Base-Backbone interact. energy: -0.010 local terms energy: -139.422793 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -44.603 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -121.755919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.755919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.755919 (E_RNA) where: Base-Base interactions energy: -42.840 where: short stacking energy: -42.840 Base-Backbone interact. energy: -1.353 local terms energy: -77.563272 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -557.010445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.010445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010445 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -156.435 Base-Backbone interact. energy: -1.185 local terms energy: -154.806068 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -548.415602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.415602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415602 (E_RNA) where: Base-Base interactions energy: -399.185 where: short stacking energy: -155.275 Base-Backbone interact. energy: -1.100 local terms energy: -148.131075 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -538.918639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.918639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.918639 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -149.950 Base-Backbone interact. energy: -1.677 local terms energy: -147.528150 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -44.218 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: 319 Temperature: 1.050000 Total energy: -527.387188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.387188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.387188 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.310 local terms energy: -152.641636 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -45.137 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -527.400386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.400386 (E_RNA) where: Base-Base interactions energy: -377.845 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.023 local terms energy: -149.531971 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -48.290 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -523.151346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.151346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151346 (E_RNA) where: Base-Base interactions energy: -387.560 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.265 local terms energy: -135.325773 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -519.092585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.092585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.092585 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -148.117 Base-Backbone interact. energy: -1.744 local terms energy: -135.041728 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -509.527265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.527265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.527265 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.089 local terms energy: -144.232500 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -42.719 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -501.918482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918482 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -136.552 Base-Backbone interact. energy: 1.177 local terms energy: -144.731706 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -43.389 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -122.499567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.499567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.499567 (E_RNA) where: Base-Base interactions energy: -49.257 where: short stacking energy: -32.809 Base-Backbone interact. energy: -0.343 local terms energy: -72.899980 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: 1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -562.885963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885963 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -156.207 Base-Backbone interact. energy: 0.130 local terms energy: -160.272469 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -47.165 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -551.304585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304585 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -152.721 Base-Backbone interact. energy: -1.009 local terms energy: -161.223799 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -546.306210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.306210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.306210 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -152.050 Base-Backbone interact. energy: -2.406 local terms energy: -146.883514 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -46.788 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -533.716629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.716629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716629 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.399 local terms energy: -148.536851 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -533.478752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.478752 (E_RNA) where: Base-Base interactions energy: -380.010 where: short stacking energy: -145.480 Base-Backbone interact. energy: -1.359 local terms energy: -152.109182 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -44.719 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -528.091595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.091595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.091595 (E_RNA) where: Base-Base interactions energy: -378.938 where: short stacking energy: -143.990 Base-Backbone interact. energy: -1.233 local terms energy: -147.920884 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.023 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: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -505.665972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.665972 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.077 local terms energy: -139.951950 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -490.128988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.128988 (E_RNA) where: Base-Base interactions energy: -348.694 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.378 local terms energy: -141.057138 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -491.140703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.140703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140703 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.106 local terms energy: -129.081365 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -138.037948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.037948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.037948 (E_RNA) where: Base-Base interactions energy: -54.418 where: short stacking energy: -41.949 Base-Backbone interact. energy: 0.746 local terms energy: -84.366030 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -562.519395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.519395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519395 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -162.629 Base-Backbone interact. energy: -1.366 local terms energy: -149.331938 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -551.861802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.861802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861802 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -156.762 Base-Backbone interact. energy: 2.183 local terms energy: -147.489260 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -544.225560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.225560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225560 (E_RNA) where: Base-Base interactions energy: -398.951 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.521 local terms energy: -144.752750 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -44.711 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -545.160322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.160322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.160322 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.857 local terms energy: -147.083765 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -526.247386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.247386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247386 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -152.337 Base-Backbone interact. energy: -1.967 local terms energy: -140.019200 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -518.212778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.212778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.212778 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.064 local terms energy: -134.534563 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -522.721032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.721032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721032 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.619 local terms energy: -146.760129 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -45.289 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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -504.952140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.952140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952140 (E_RNA) where: Base-Base interactions energy: -369.967 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.067 local terms energy: -134.917871 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -40.374 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: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -489.931966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.931966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.931966 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.002 local terms energy: -130.668914 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -42.930 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -133.583404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.583404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.583404 (E_RNA) where: Base-Base interactions energy: -45.391 where: short stacking energy: -46.191 Base-Backbone interact. energy: -0.038 local terms energy: -88.154531 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -559.888421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.888421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888421 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.397 local terms energy: -160.960404 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -552.708322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.708322 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.334 local terms energy: -154.100575 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.770 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -551.284882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.284882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284882 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -154.177 Base-Backbone interact. energy: -1.884 local terms energy: -151.233138 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -42.390 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -547.028432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.028432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028432 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.837 local terms energy: -152.282516 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -534.769477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.769477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769477 (E_RNA) where: Base-Base interactions energy: -380.850 where: short stacking energy: -146.998 Base-Backbone interact. energy: -1.366 local terms energy: -152.553405 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -531.076558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.076558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.076558 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.004 local terms energy: -143.174421 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -46.595 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -484.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674385 (E_RNA) where: Base-Base interactions energy: -354.218 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.692 local terms energy: -129.764558 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -506.850152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.850152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.850152 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -148.129 Base-Backbone interact. energy: 0.224 local terms energy: -124.629975 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -499.419400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.419400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.419400 (E_RNA) where: Base-Base interactions energy: -358.518 where: short stacking energy: -137.160 Base-Backbone interact. energy: 0.759 local terms energy: -141.660423 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.501 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: 322 Temperature: 1.350000 Total energy: -133.293525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.293525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.293525 (E_RNA) where: Base-Base interactions energy: -50.048 where: short stacking energy: -36.006 Base-Backbone interact. energy: -0.714 local terms energy: -82.531503 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: 6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -556.449333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449333 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -156.799 Base-Backbone interact. energy: -2.486 local terms energy: -159.399976 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -545.677755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.677755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677755 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -155.915 Base-Backbone interact. energy: -1.976 local terms energy: -151.528741 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -541.299594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.299594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299594 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.002 local terms energy: -148.051825 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.767 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -543.708067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.708067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708067 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.816 local terms energy: -158.612450 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -536.476259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.476259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476259 (E_RNA) where: Base-Base interactions energy: -394.958 where: short stacking energy: -157.222 Base-Backbone interact. energy: 0.828 local terms energy: -142.347068 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -513.215850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.215850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.215850 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.441 local terms energy: -141.816609 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -46.253 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -519.629637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629637 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -146.932 Base-Backbone interact. energy: -1.577 local terms energy: -141.260468 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -511.425583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.425583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.425583 (E_RNA) where: Base-Base interactions energy: -375.319 where: short stacking energy: -141.734 Base-Backbone interact. energy: -1.313 local terms energy: -134.793343 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -506.156056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.156056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156056 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -142.862 Base-Backbone interact. energy: -1.480 local terms energy: -134.110161 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -137.514067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.514067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.514067 (E_RNA) where: Base-Base interactions energy: -44.471 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.224 local terms energy: -92.819576 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -562.093906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093906 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -158.517 Base-Backbone interact. energy: -1.044 local terms energy: -157.037200 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -554.712059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712059 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.612 local terms energy: -156.407265 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -548.602885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.602885 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -151.350 Base-Backbone interact. energy: -1.084 local terms energy: -150.243621 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.244 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -533.587426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587426 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -153.002 Base-Backbone interact. energy: 2.006 local terms energy: -148.098665 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -522.943027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.943027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.943027 (E_RNA) where: Base-Base interactions energy: -373.501 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.242 local terms energy: -149.199915 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -46.749 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -513.017141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.017141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.017141 (E_RNA) where: Base-Base interactions energy: -371.981 where: short stacking energy: -148.994 Base-Backbone interact. energy: -1.063 local terms energy: -139.973564 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -529.354228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.354228 (E_RNA) where: Base-Base interactions energy: -378.920 where: short stacking energy: -149.796 Base-Backbone interact. energy: -1.232 local terms energy: -149.202226 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.575 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -507.591191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.591191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.591191 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.104 local terms energy: -134.311687 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -504.430624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.430624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.430624 (E_RNA) where: Base-Base interactions energy: -371.163 where: short stacking energy: -145.122 Base-Backbone interact. energy: -1.471 local terms energy: -131.797062 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -129.845530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.845530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.845530 (E_RNA) where: Base-Base interactions energy: -55.099 where: short stacking energy: -44.253 Base-Backbone interact. energy: -0.734 local terms energy: -74.013205 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -554.032936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.032936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.032936 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -149.175 Base-Backbone interact. energy: 1.733 local terms energy: -155.858556 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -45.958 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -553.632564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632564 (E_RNA) where: Base-Base interactions energy: -391.332 where: short stacking energy: -150.484 Base-Backbone interact. energy: -1.829 local terms energy: -160.471173 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -543.212538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.212538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212538 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.129 local terms energy: -155.267208 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -44.986 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -528.098657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098657 (E_RNA) where: Base-Base interactions energy: -386.310 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.446 local terms energy: -141.343390 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -532.780863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780863 (E_RNA) where: Base-Base interactions energy: -380.294 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.008 local terms energy: -152.478842 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -44.383 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -517.008451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.008451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.008451 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.641 local terms energy: -131.263215 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -511.448326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.448326 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -138.217 Base-Backbone interact. energy: -1.190 local terms energy: -138.390883 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -500.521926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.521926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.521926 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.713 local terms energy: -124.036401 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -486.948644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948644 (E_RNA) where: Base-Base interactions energy: -364.120 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.015 local terms energy: -122.813945 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -144.839771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.839771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.839771 (E_RNA) where: Base-Base interactions energy: -70.329 where: short stacking energy: -42.123 Base-Backbone interact. energy: 0.426 local terms energy: -74.936141 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: 2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -556.105749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.105749 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.199 local terms energy: -147.676259 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -46.533 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -554.954590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954590 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.522 local terms energy: -157.278298 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -544.265026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.265026 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.325 local terms energy: -140.635835 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -44.414 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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -541.308462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.308462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.308462 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.249 local terms energy: -152.834508 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.401 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -534.256592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.256592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256592 (E_RNA) where: Base-Base interactions energy: -395.160 where: short stacking energy: -147.894 Base-Backbone interact. energy: -1.553 local terms energy: -137.543419 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -46.943 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -527.550475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.550475 (E_RNA) where: Base-Base interactions energy: -380.980 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.009 local terms energy: -146.562429 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -512.317829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.317829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.317829 (E_RNA) where: Base-Base interactions energy: -383.430 where: short stacking energy: -144.816 Base-Backbone interact. energy: 0.382 local terms energy: -129.270103 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -501.578439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578439 (E_RNA) where: Base-Base interactions energy: -361.253 where: short stacking energy: -136.917 Base-Backbone interact. energy: -1.636 local terms energy: -138.689763 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -496.490925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.490925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.490925 (E_RNA) where: Base-Base interactions energy: -361.451 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.156 local terms energy: -134.883561 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -118.299970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.299970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.299970 (E_RNA) where: Base-Base interactions energy: -49.714 where: short stacking energy: -48.472 Base-Backbone interact. energy: 0.714 local terms energy: -69.300118 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -553.190409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190409 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.231 local terms energy: -150.977045 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -547.068447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068447 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -147.867 Base-Backbone interact. energy: -1.199 local terms energy: -154.132539 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -549.176336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176336 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.238 local terms energy: -164.753423 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -546.966299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.966299 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -150.157 Base-Backbone interact. energy: -1.178 local terms energy: -156.335389 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -529.305757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.305757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.305757 (E_RNA) where: Base-Base interactions energy: -392.491 where: short stacking energy: -148.507 Base-Backbone interact. energy: -1.102 local terms energy: -135.712818 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -46.037 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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -527.257105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.257105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257105 (E_RNA) where: Base-Base interactions energy: -381.368 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.355 local terms energy: -145.534133 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -516.639056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.639056 (E_RNA) where: Base-Base interactions energy: -376.858 where: short stacking energy: -147.026 Base-Backbone interact. energy: -1.103 local terms energy: -138.678529 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -43.849 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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -509.001915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.001915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001915 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -144.933 Base-Backbone interact. energy: 0.435 local terms energy: -134.034036 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -43.219 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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -494.779470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.779470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.779470 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.011 local terms energy: -126.788248 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -42.042 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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -124.830679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.830679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.830679 (E_RNA) where: Base-Base interactions energy: -39.298 where: short stacking energy: -33.061 Base-Backbone interact. energy: 1.809 local terms energy: -87.342426 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -541.213345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.213345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213345 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.100 local terms energy: -159.061230 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.350 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -550.827006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827006 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -155.146 Base-Backbone interact. energy: -1.907 local terms energy: -155.161408 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -536.578120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.578120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.578120 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.057 local terms energy: -154.207926 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -45.446 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: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -536.453329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.453329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.453329 (E_RNA) where: Base-Base interactions energy: -388.750 where: short stacking energy: -153.472 Base-Backbone interact. energy: -1.147 local terms energy: -146.556144 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -46.997 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -533.511225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.511225 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.345 local terms energy: -143.886490 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -515.414557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.414557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414557 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -145.092 Base-Backbone interact. energy: -1.062 local terms energy: -148.456080 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -41.684 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: 328 Temperature: 1.200000 Total energy: -503.256489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.256489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.256489 (E_RNA) where: Base-Base interactions energy: -362.911 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.043 local terms energy: -140.302304 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -511.859486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.859486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.859486 (E_RNA) where: Base-Base interactions energy: -377.801 where: short stacking energy: -149.645 Base-Backbone interact. energy: 0.757 local terms energy: -134.815693 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -493.125500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.125500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.125500 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.098 local terms energy: -135.459762 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -132.148179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.148179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.148179 (E_RNA) where: Base-Base interactions energy: -44.823 where: short stacking energy: -35.993 Base-Backbone interact. energy: -1.041 local terms energy: -86.284686 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: 3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -555.202229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202229 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.015 local terms energy: -144.255221 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -46.520 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -554.341672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.341672 (E_RNA) where: Base-Base interactions energy: -390.024 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.744 local terms energy: -163.573804 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -548.694685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.694685 (E_RNA) where: Base-Base interactions energy: -392.816 where: short stacking energy: -148.388 Base-Backbone interact. energy: -2.067 local terms energy: -153.811662 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -533.059200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.059200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.059200 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -146.555 Base-Backbone interact. energy: -0.380 local terms energy: -142.970021 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -46.894 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -520.827449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.827449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827449 (E_RNA) where: Base-Base interactions energy: -371.527 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.061 local terms energy: -149.239938 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -512.012412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.012412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.012412 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.021 local terms energy: -132.882429 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -488.368612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.368612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.368612 (E_RNA) where: Base-Base interactions energy: -371.116 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.046 local terms energy: -117.206221 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -513.289383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.289383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289383 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.003 local terms energy: -135.493984 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -473.434847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.434847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434847 (E_RNA) where: Base-Base interactions energy: -335.918 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.494 local terms energy: -137.022172 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -118.768225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.768225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.768225 (E_RNA) where: Base-Base interactions energy: -39.405 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.724 local terms energy: -78.638593 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -557.570151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.570151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.570151 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -157.101 Base-Backbone interact. energy: 0.531 local terms energy: -156.321533 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -548.589811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.589811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.589811 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -147.438 Base-Backbone interact. energy: -1.469 local terms energy: -156.515288 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -42.917 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -545.724118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.724118 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -146.532 Base-Backbone interact. energy: -2.362 local terms energy: -157.365835 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -547.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.423036 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.444 local terms energy: -151.689478 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -45.177 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -534.388971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.388971 (E_RNA) where: Base-Base interactions energy: -383.181 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.511 local terms energy: -150.696585 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -516.629767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.629767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.629767 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.003 local terms energy: -140.996683 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -520.132550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.132550 (E_RNA) where: Base-Base interactions energy: -375.962 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.444 local terms energy: -143.726221 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -506.201400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.201400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.201400 (E_RNA) where: Base-Base interactions energy: -368.765 where: short stacking energy: -146.583 Base-Backbone interact. energy: 0.313 local terms energy: -137.750210 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -45.340 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: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -500.679994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.679994 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.003 local terms energy: -135.083548 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -45.478 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: 330 Temperature: 1.350000 Total energy: -133.024839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.024839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.024839 (E_RNA) where: Base-Base interactions energy: -46.281 where: short stacking energy: -40.433 Base-Backbone interact. energy: 0.774 local terms energy: -87.517353 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -555.780187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780187 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -153.748 Base-Backbone interact. energy: -1.635 local terms energy: -152.965371 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -559.149969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.149969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149969 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.126 local terms energy: -166.036012 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.540 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -538.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258627 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -147.817 Base-Backbone interact. energy: -1.527 local terms energy: -148.506533 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.147 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -542.530453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.530453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530453 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -155.371 Base-Backbone interact. energy: 2.555 local terms energy: -154.955504 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -46.278 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -531.455210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.455210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.455210 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.019 local terms energy: -156.878569 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -46.582 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -516.882601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.882601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.882601 (E_RNA) where: Base-Base interactions energy: -377.651 where: short stacking energy: -147.072 Base-Backbone interact. energy: -1.583 local terms energy: -137.649424 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.079 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -514.151903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.151903 (E_RNA) where: Base-Base interactions energy: -364.363 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.002 local terms energy: -149.787503 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -501.544686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.544686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.544686 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.872 local terms energy: -132.648737 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -44.024 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -493.570173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.570173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.570173 (E_RNA) where: Base-Base interactions energy: -359.010 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.061 local terms energy: -134.499157 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -40.728 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -139.488623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.488623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.488623 (E_RNA) where: Base-Base interactions energy: -40.267 where: short stacking energy: -40.104 Base-Backbone interact. energy: -0.262 local terms energy: -98.959796 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -555.777397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.777397 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.169 local terms energy: -151.927597 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -48.345 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: 332 Temperature: 0.950000 Total energy: -554.658484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658484 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -155.931 Base-Backbone interact. energy: -1.503 local terms energy: -153.515355 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.070 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -545.060883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.060883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060883 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.457 local terms energy: -142.964170 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -46.069 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -540.720466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720466 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.002 local terms energy: -146.371125 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -532.765228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765228 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.321 local terms energy: -149.313309 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -43.830 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -523.235020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.235020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.235020 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.032 local terms energy: -143.931733 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.543 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -504.413398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.413398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.413398 (E_RNA) where: Base-Base interactions energy: -367.080 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.710 local terms energy: -136.623408 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -44.167 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -512.441587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.441587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.441587 (E_RNA) where: Base-Base interactions energy: -379.937 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.125 local terms energy: -132.379784 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -492.872424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.872424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.872424 (E_RNA) where: Base-Base interactions energy: -353.848 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.048 local terms energy: -138.976398 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -131.034312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.034312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.034312 (E_RNA) where: Base-Base interactions energy: -56.506 where: short stacking energy: -45.010 Base-Backbone interact. energy: -1.173 local terms energy: -73.355376 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: 5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -558.800886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.800886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800886 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.300 local terms energy: -158.015203 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.731 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -550.192314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.192314 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.388 local terms energy: -151.315665 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -547.538310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538310 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.191 local terms energy: -155.934071 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -532.203570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203570 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.532 local terms energy: -148.126812 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -534.582553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582553 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.596 local terms energy: -142.917354 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -45.383 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -520.976341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.976341 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.329 local terms energy: -140.913488 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -517.704096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.704096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.704096 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.907 local terms energy: -138.899420 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -516.309651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309651 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.217 local terms energy: -144.163541 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -41.408 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -507.164488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.164488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.164488 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -135.845 Base-Backbone interact. energy: -0.776 local terms energy: -135.166947 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -41.926 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -117.277332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.277332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.277332 (E_RNA) where: Base-Base interactions energy: -36.301 where: short stacking energy: -29.209 Base-Backbone interact. energy: 1.305 local terms energy: -82.281214 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -10.938 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -558.434756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434756 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.462 local terms energy: -154.578831 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -548.341729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341729 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.516 local terms energy: -153.944275 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -45.969 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -541.510383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.510383 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.001 local terms energy: -140.702283 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -537.149311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.149311 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -147.651 Base-Backbone interact. energy: -1.015 local terms energy: -149.438394 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -46.281 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -547.152602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.152602 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -148.962 Base-Backbone interact. energy: -2.633 local terms energy: -152.202041 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -45.782 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: 334 Temperature: 1.150000 Total energy: -525.035691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.035691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035691 (E_RNA) where: Base-Base interactions energy: -376.526 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.650 local terms energy: -147.860066 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -514.107319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.107319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.107319 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -145.793 Base-Backbone interact. energy: -1.230 local terms energy: -138.866030 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -45.225 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -505.681439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.681439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.681439 (E_RNA) where: Base-Base interactions energy: -369.078 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.157 local terms energy: -136.446348 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -503.689806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.689806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.689806 (E_RNA) where: Base-Base interactions energy: -360.775 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.287 local terms energy: -142.627360 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -129.638888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.638888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.638888 (E_RNA) where: Base-Base interactions energy: -50.363 where: short stacking energy: -49.164 Base-Backbone interact. energy: -0.191 local terms energy: -79.085044 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -10.885 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -562.512700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.512700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512700 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.958 local terms energy: -156.619761 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -557.228635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228635 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -159.760 Base-Backbone interact. energy: -1.239 local terms energy: -155.006376 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.073 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -544.500547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.500547 (E_RNA) where: Base-Base interactions energy: -394.990 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.498 local terms energy: -149.012563 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.096 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -535.834665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.834665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.834665 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.586 local terms energy: -146.546361 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -519.295541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.295541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.295541 (E_RNA) where: Base-Base interactions energy: -376.671 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.002 local terms energy: -142.622338 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -46.342 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -518.219075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.219075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.219075 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.194 local terms energy: -146.555344 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -512.519886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.519886 (E_RNA) where: Base-Base interactions energy: -368.521 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.038 local terms energy: -143.959955 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -503.645442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.645442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645442 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.330 local terms energy: -132.452397 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -44.341 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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -508.416108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.416108 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -140.270 Base-Backbone interact. energy: -1.141 local terms energy: -140.888592 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -43.770 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -125.425465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.425465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.425465 (E_RNA) where: Base-Base interactions energy: -46.221 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.586 local terms energy: -78.618721 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -557.395082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.395082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395082 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.914 local terms energy: -164.524395 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -47.414 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: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -553.048551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048551 (E_RNA) where: Base-Base interactions energy: -398.225 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.402 local terms energy: -154.422162 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.791 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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -541.932726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.932726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932726 (E_RNA) where: Base-Base interactions energy: -388.944 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.236 local terms energy: -152.752344 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -47.940 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: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -540.875913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.875913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.875913 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.191 local terms energy: -155.458885 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -523.620581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.620581 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -148.500 Base-Backbone interact. energy: -1.450 local terms energy: -139.635899 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.632 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -520.666073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.666073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.666073 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -136.577 Base-Backbone interact. energy: -0.463 local terms energy: -146.229686 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -512.468773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.468773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468773 (E_RNA) where: Base-Base interactions energy: -363.556 where: short stacking energy: -144.420 Base-Backbone interact. energy: -1.262 local terms energy: -147.651463 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -513.102210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.102210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102210 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -136.273 Base-Backbone interact. energy: -1.691 local terms energy: -136.742768 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -500.897180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.897180 (E_RNA) where: Base-Base interactions energy: -370.872 where: short stacking energy: -140.497 Base-Backbone interact. energy: -1.038 local terms energy: -128.987656 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -131.265857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.265857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.265857 (E_RNA) where: Base-Base interactions energy: -48.938 where: short stacking energy: -48.329 Base-Backbone interact. energy: -0.009 local terms energy: -82.319298 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -549.493364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493364 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.152 local terms energy: -154.836616 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -547.274232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.274232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.274232 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.601 local terms energy: -145.691939 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -545.457653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.457653 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.001 local terms energy: -149.577249 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -532.812837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.812837 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -149.794 Base-Backbone interact. energy: -1.486 local terms energy: -150.050885 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -46.311 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -523.584981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.584981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.584981 (E_RNA) where: Base-Base interactions energy: -373.797 where: short stacking energy: -148.355 Base-Backbone interact. energy: -1.602 local terms energy: -148.185755 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -526.895118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.895118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.895118 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.542 local terms energy: -153.255360 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -45.331 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -510.931071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.931071 (E_RNA) where: Base-Base interactions energy: -375.216 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.051 local terms energy: -135.663525 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -504.785360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.785360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.785360 (E_RNA) where: Base-Base interactions energy: -379.584 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.850 local terms energy: -124.351269 where: bonds (distance) C4'-P energy: -8.489 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -43.407 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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -488.774921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774921 (E_RNA) where: Base-Base interactions energy: -356.995 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.989 local terms energy: -130.790646 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -130.236910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.236910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.236910 (E_RNA) where: Base-Base interactions energy: -39.507 where: short stacking energy: -32.694 Base-Backbone interact. energy: 1.321 local terms energy: -92.050996 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -556.714103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714103 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.682 local terms energy: -152.635467 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.151 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -548.196402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196402 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.622 local terms energy: -148.597662 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -543.516048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.516048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.516048 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.758 local terms energy: -153.061995 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -539.119356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.119356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.119356 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -152.706 Base-Backbone interact. energy: -1.093 local terms energy: -142.766604 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -46.941 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -536.570005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.570005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570005 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -145.560 Base-Backbone interact. energy: 0.006 local terms energy: -155.295109 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.963 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -515.400079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400079 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -147.471 Base-Backbone interact. energy: 0.118 local terms energy: -144.112023 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -528.052776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.052776 (E_RNA) where: Base-Base interactions energy: -384.897 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.006 local terms energy: -143.149284 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -505.588549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588549 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -144.035 Base-Backbone interact. energy: -1.107 local terms energy: -128.494543 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -500.487240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487240 (E_RNA) where: Base-Base interactions energy: -355.779 where: short stacking energy: -134.938 Base-Backbone interact. energy: -1.258 local terms energy: -143.449626 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -44.763 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -122.307281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.307281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.307281 (E_RNA) where: Base-Base interactions energy: -43.747 where: short stacking energy: -41.883 Base-Backbone interact. energy: 0.777 local terms energy: -79.336503 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -555.532097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.532097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.532097 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.897 local terms energy: -156.474221 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -554.493609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493609 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -160.501 Base-Backbone interact. energy: -1.853 local terms energy: -152.145167 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -47.749 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: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -555.217570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217570 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -154.870 Base-Backbone interact. energy: -1.304 local terms energy: -150.595259 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.265 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -537.735427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.735427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735427 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.302 local terms energy: -152.027818 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -533.640599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640599 (E_RNA) where: Base-Base interactions energy: -383.361 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.963 local terms energy: -149.316636 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -526.032990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032990 (E_RNA) where: Base-Base interactions energy: -386.635 where: short stacking energy: -149.202 Base-Backbone interact. energy: 0.303 local terms energy: -139.701226 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -509.559990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.559990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559990 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.361 local terms energy: -140.864937 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -43.445 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -514.654305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.654305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.654305 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.073 local terms energy: -142.055457 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -483.238162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.238162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.238162 (E_RNA) where: Base-Base interactions energy: -361.804 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.325 local terms energy: -121.109047 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -128.326166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.326166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.326166 (E_RNA) where: Base-Base interactions energy: -47.994 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.143 local terms energy: -80.189165 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: 4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -558.179996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.179996 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.532 local terms energy: -151.887552 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -549.449215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449215 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.803 local terms energy: -151.859155 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.171 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -542.146565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.146565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146565 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.182 local terms energy: -152.220738 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -535.030527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.030527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.030527 (E_RNA) where: Base-Base interactions energy: -391.505 where: short stacking energy: -152.070 Base-Backbone interact. energy: 0.509 local terms energy: -144.033951 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -46.594 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -532.202297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.202297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.202297 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.009 local terms energy: -155.632514 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -45.207 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -512.996723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.996723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.996723 (E_RNA) where: Base-Base interactions energy: -374.576 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.415 local terms energy: -138.005114 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -43.517 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -521.764298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.764298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.764298 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -149.104 Base-Backbone interact. energy: -1.027 local terms energy: -134.332223 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -497.048386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.048386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.048386 (E_RNA) where: Base-Base interactions energy: -358.961 where: short stacking energy: -129.568 Base-Backbone interact. energy: 0.110 local terms energy: -138.196459 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -483.066108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066108 (E_RNA) where: Base-Base interactions energy: -353.005 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.019 local terms energy: -130.042633 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -42.335 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -115.083008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.083008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.083008 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -27.466 Base-Backbone interact. energy: -0.302 local terms energy: -78.297747 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: 8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -559.182292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182292 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.508 local terms energy: -156.700933 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -549.184584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.184584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184584 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -152.196 Base-Backbone interact. energy: -1.163 local terms energy: -155.686336 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -45.424 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -543.036823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036823 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.635 local terms energy: -143.021024 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -46.022 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: 341 Temperature: 1.050000 Total energy: -533.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762668 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.291 local terms energy: -157.287414 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -527.749798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.749798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749798 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -150.260 Base-Backbone interact. energy: 0.368 local terms energy: -147.147599 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -512.027620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.027620 (E_RNA) where: Base-Base interactions energy: -376.671 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.268 local terms energy: -135.089188 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -520.407252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.407252 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.110 local terms energy: -138.448279 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -504.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.265329 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.241 local terms energy: -138.461483 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -44.834 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: 341 Temperature: 1.300000 Total energy: -484.279942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.279942 (E_RNA) where: Base-Base interactions energy: -350.171 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.421 local terms energy: -133.687888 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -134.149300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.149300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.149300 (E_RNA) where: Base-Base interactions energy: -52.167 where: short stacking energy: -43.487 Base-Backbone interact. energy: -0.044 local terms energy: -81.939057 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -6.912 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: 342 Temperature: 0.900000 Total energy: -557.041054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.041054 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.312 local terms energy: -159.975761 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -542.514714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.514714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.514714 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -145.242 Base-Backbone interact. energy: -1.554 local terms energy: -155.471945 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -47.494 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -553.956205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.956205 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -157.074 Base-Backbone interact. energy: 0.836 local terms energy: -150.743525 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -537.669790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.669790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.669790 (E_RNA) where: Base-Base interactions energy: -386.480 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.706 local terms energy: -150.483538 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.030 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -534.249369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.249369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.249369 (E_RNA) where: Base-Base interactions energy: -396.333 where: short stacking energy: -154.948 Base-Backbone interact. energy: -1.188 local terms energy: -136.728424 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -517.695505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695505 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.925 local terms energy: -150.465498 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -45.068 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -516.486927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.486927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486927 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -145.839 Base-Backbone interact. energy: -2.116 local terms energy: -139.684360 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -509.424178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.424178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424178 (E_RNA) where: Base-Base interactions energy: -366.029 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.398 local terms energy: -142.997094 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -485.863516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.863516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863516 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -129.716 Base-Backbone interact. energy: 1.251 local terms energy: -136.986384 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -116.818893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.818893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.818893 (E_RNA) where: Base-Base interactions energy: -33.193 where: short stacking energy: -27.200 Base-Backbone interact. energy: 2.079 local terms energy: -85.705091 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -563.094284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094284 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.549 local terms energy: -161.117306 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -48.066 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: 343 Temperature: 0.950000 Total energy: -548.395943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.395943 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -153.472 Base-Backbone interact. energy: -1.310 local terms energy: -151.026461 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -46.306 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -537.503746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503746 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.082 local terms energy: -153.107928 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -535.154124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.154124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.154124 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.306 local terms energy: -147.927996 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -533.586937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.586937 (E_RNA) where: Base-Base interactions energy: -391.939 where: short stacking energy: -152.575 Base-Backbone interact. energy: 1.890 local terms energy: -143.537555 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -518.647595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.647595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.647595 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.016 local terms energy: -141.762506 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -42.263 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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -512.633504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.633504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.633504 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.043 local terms energy: -130.419799 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -43.389 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -506.021410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.021410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.021410 (E_RNA) where: Base-Base interactions energy: -377.490 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.002 local terms energy: -128.529666 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -489.264634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.264634 (E_RNA) where: Base-Base interactions energy: -361.775 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.512 local terms energy: -126.977273 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -122.178874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.178874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.178874 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -37.103 Base-Backbone interact. energy: -0.645 local terms energy: -84.631167 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -1.738 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -564.232926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232926 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -155.004 Base-Backbone interact. energy: -1.433 local terms energy: -158.710444 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.497 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: 344 Temperature: 0.950000 Total energy: -553.528935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528935 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.755130 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -549.359832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.359832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.359832 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.079 local terms energy: -144.194241 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.232 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -527.793348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.793348 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.276 local terms energy: -150.401979 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -528.344770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.344770 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.305 local terms energy: -149.794269 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -522.366366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.366366 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -142.005 Base-Backbone interact. energy: 0.248 local terms energy: -145.755311 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -510.834709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.834709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.834709 (E_RNA) where: Base-Base interactions energy: -369.590 where: short stacking energy: -145.578 Base-Backbone interact. energy: -1.143 local terms energy: -140.101833 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -492.405644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.405644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.405644 (E_RNA) where: Base-Base interactions energy: -353.374 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.096 local terms energy: -138.935087 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -495.996712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.996712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.996712 (E_RNA) where: Base-Base interactions energy: -356.414 where: short stacking energy: -136.389 Base-Backbone interact. energy: -0.376 local terms energy: -139.206400 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -131.838662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.838662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.838662 (E_RNA) where: Base-Base interactions energy: -59.635 where: short stacking energy: -59.559 Base-Backbone interact. energy: -0.021 local terms energy: -72.182946 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -553.980452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.980452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.980452 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.451 local terms energy: -151.171472 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -557.610060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.610060 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.352 local terms energy: -162.032836 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.654 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -547.545245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.545245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.545245 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.393 local terms energy: -157.463238 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.220 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: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -527.799831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.799831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.799831 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.022 local terms energy: -143.605936 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -534.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189245 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.000 local terms energy: -147.853331 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -532.001577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.001577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.001577 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.469 local terms energy: -145.123274 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -44.806 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -502.411907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.411907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411907 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.126 local terms energy: -132.912201 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -42.371 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -502.488167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.488167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488167 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.651 local terms energy: -139.114505 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -42.465 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -489.912784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.912784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.912784 (E_RNA) where: Base-Base interactions energy: -351.521 where: short stacking energy: -142.728 Base-Backbone interact. energy: -1.927 local terms energy: -136.464572 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -42.598 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: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -132.785065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.785065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.785065 (E_RNA) where: Base-Base interactions energy: -59.291 where: short stacking energy: -37.837 Base-Backbone interact. energy: -0.900 local terms energy: -72.594748 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.088 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: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -564.249266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249266 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.408 local terms energy: -154.870912 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -559.433024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.433024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.433024 (E_RNA) where: Base-Base interactions energy: -399.067 where: short stacking energy: -159.742 Base-Backbone interact. energy: -2.083 local terms energy: -158.283545 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -545.648063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.648063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648063 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -156.541 Base-Backbone interact. energy: -1.515 local terms energy: -151.952091 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.506 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: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -537.201583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.201583 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.655 local terms energy: -142.793077 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -46.333 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -522.902791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.902791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902791 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.864 local terms energy: -130.476740 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -47.295 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -514.243777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.243777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243777 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.629 local terms energy: -134.370645 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -41.992 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -508.430814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.430814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.430814 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.507 local terms energy: -140.719916 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -43.448 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -497.146112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.146112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.146112 (E_RNA) where: Base-Base interactions energy: -369.612 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.020 local terms energy: -127.513986 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -40.389 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -475.431670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.431670 (E_RNA) where: Base-Base interactions energy: -344.774 where: short stacking energy: -128.490 Base-Backbone interact. energy: -0.866 local terms energy: -129.792214 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -132.785636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.785636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.785636 (E_RNA) where: Base-Base interactions energy: -50.844 where: short stacking energy: -39.235 Base-Backbone interact. energy: -0.225 local terms energy: -81.716833 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -7.143 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -548.412014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412014 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.612 local terms energy: -152.199152 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -45.884 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -541.512746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.512746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.512746 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.445 local terms energy: -149.702035 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -42.842 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -548.327392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.327392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327392 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -154.191 Base-Backbone interact. energy: -1.064 local terms energy: -157.419079 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.215 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -531.024599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.024599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.024599 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.309 local terms energy: -149.174022 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -532.280354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.280354 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.024 local terms energy: -147.641685 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.476 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -522.524383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524383 (E_RNA) where: Base-Base interactions energy: -382.215 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.346 local terms energy: -139.963676 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -43.517 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -519.092724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.092724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.092724 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -142.849 Base-Backbone interact. energy: -1.596 local terms energy: -142.541311 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -505.665769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.665769 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -142.287 Base-Backbone interact. energy: -0.046 local terms energy: -129.945953 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -42.739 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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -495.696128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.696128 (E_RNA) where: Base-Base interactions energy: -356.911 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.085 local terms energy: -138.699650 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -131.955753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.955753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.955753 (E_RNA) where: Base-Base interactions energy: -53.772 where: short stacking energy: -45.179 Base-Backbone interact. energy: 0.099 local terms energy: -78.282444 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: 4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -552.599658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.599658 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -156.669 Base-Backbone interact. energy: 0.690 local terms energy: -152.381513 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.726 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -546.873328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.873328 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.249 local terms energy: -152.939870 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -546.129736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129736 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -159.154 Base-Backbone interact. energy: 0.268 local terms energy: -141.954579 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -531.868208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.868208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868208 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -154.479 Base-Backbone interact. energy: -1.115 local terms energy: -147.349986 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -530.851041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.851041 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -155.878 Base-Backbone interact. energy: -1.218 local terms energy: -138.597958 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -524.840511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.840511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.840511 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.111 local terms energy: -150.808961 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.135 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -521.926535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.926535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.926535 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.124 local terms energy: -146.829071 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -512.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690826 (E_RNA) where: Base-Base interactions energy: -368.107 where: short stacking energy: -143.327 Base-Backbone interact. energy: -1.396 local terms energy: -143.188392 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -47.257 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -476.953418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.953418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.953418 (E_RNA) where: Base-Base interactions energy: -351.584 where: short stacking energy: -128.125 Base-Backbone interact. energy: -0.044 local terms energy: -125.325512 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -126.996169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.996169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.996169 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.412 local terms energy: -81.250887 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -553.159675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159675 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -157.166 Base-Backbone interact. energy: -1.125 local terms energy: -160.145296 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -544.576761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.576761 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.244 local terms energy: -150.306860 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -45.584 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: 349 Temperature: 1.000000 Total energy: -548.397303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.397303 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -157.635 Base-Backbone interact. energy: 1.715 local terms energy: -146.149937 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -542.945048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.945048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.945048 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.557 local terms energy: -147.527030 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -530.299414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.299414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.299414 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.350 local terms energy: -148.246587 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -518.834671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.834671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834671 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -141.726 Base-Backbone interact. energy: 0.172 local terms energy: -150.016389 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -511.828773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.828773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.828773 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.501 local terms energy: -139.064727 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -511.309819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.309819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.309819 (E_RNA) where: Base-Base interactions energy: -369.476 where: short stacking energy: -142.097 Base-Backbone interact. energy: 0.768 local terms energy: -142.601557 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -502.869405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.869405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869405 (E_RNA) where: Base-Base interactions energy: -365.152 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.142 local terms energy: -137.575506 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -132.240324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.240324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.240324 (E_RNA) where: Base-Base interactions energy: -57.678 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.010 local terms energy: -74.552312 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -553.350573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.350573 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.955 local terms energy: -154.929213 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -545.621516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.621516 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -155.248 Base-Backbone interact. energy: -1.202 local terms energy: -150.684340 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -557.603961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.603961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603961 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -158.374 Base-Backbone interact. energy: -1.137 local terms energy: -155.422554 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -43.333 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -537.214966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.214966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.214966 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -146.195 Base-Backbone interact. energy: -2.137 local terms energy: -141.751796 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -530.988679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.988679 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -146.678 Base-Backbone interact. energy: -1.889 local terms energy: -141.733282 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -42.755 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -515.090760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.090760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090760 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.001 local terms energy: -146.260026 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -532.921473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.921473 (E_RNA) where: Base-Base interactions energy: -381.159 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.230 local terms energy: -151.533020 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -509.221486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.221486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221486 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -143.585 Base-Backbone interact. energy: -1.085 local terms energy: -132.804308 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -504.101876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.101876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.101876 (E_RNA) where: Base-Base interactions energy: -367.450 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.264 local terms energy: -136.387923 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -43.810 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -130.962787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.962787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.962787 (E_RNA) where: Base-Base interactions energy: -50.411 where: short stacking energy: -39.220 Base-Backbone interact. energy: -0.124 local terms energy: -80.428120 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -566.562769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562769 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.320 local terms energy: -157.156097 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -553.944045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944045 (E_RNA) where: Base-Base interactions energy: -395.232 where: short stacking energy: -153.028 Base-Backbone interact. energy: 0.196 local terms energy: -158.908010 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.629 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -536.346406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346406 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -149.704 Base-Backbone interact. energy: -1.302 local terms energy: -146.078532 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -43.594 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -539.475224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.475224 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.788 local terms energy: -145.862441 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -530.561782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.561782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.561782 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.576 local terms energy: -138.056918 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -517.421352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.421352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421352 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.757 local terms energy: -144.138423 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -519.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.157248 (E_RNA) where: Base-Base interactions energy: -369.897 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.603 local terms energy: -148.657257 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -49.112 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -491.256699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.256699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.256699 (E_RNA) where: Base-Base interactions energy: -354.774 where: short stacking energy: -136.174 Base-Backbone interact. energy: -0.286 local terms energy: -136.196296 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -506.017224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.017224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.017224 (E_RNA) where: Base-Base interactions energy: -354.594 where: short stacking energy: -139.172 Base-Backbone interact. energy: -2.208 local terms energy: -149.215657 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -45.371 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -125.567162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.567162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.567162 (E_RNA) where: Base-Base interactions energy: -48.087 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.168 local terms energy: -77.312409 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -2.258 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -558.211030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211030 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -157.658 Base-Backbone interact. energy: -2.417 local terms energy: -156.242625 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -45.774 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -550.246592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.246592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.246592 (E_RNA) where: Base-Base interactions energy: -396.826 where: short stacking energy: -156.923 Base-Backbone interact. energy: -1.347 local terms energy: -152.073112 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -561.093815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.093815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093815 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.488 local terms energy: -153.513415 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.123 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -531.624107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.624107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624107 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -146.913 Base-Backbone interact. energy: -1.022 local terms energy: -150.696509 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -46.309 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -530.975895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.975895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975895 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -154.098 Base-Backbone interact. energy: -1.709 local terms energy: -140.084482 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.546 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: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -527.196819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.196819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196819 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -142.183 Base-Backbone interact. energy: -1.018 local terms energy: -145.184964 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -45.055 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -523.515547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.515547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.515547 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.608 local terms energy: -138.045451 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -491.454089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.454089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.454089 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -133.172 Base-Backbone interact. energy: -0.918 local terms energy: -132.895078 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -502.327206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.327206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.327206 (E_RNA) where: Base-Base interactions energy: -364.207 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.589 local terms energy: -137.531863 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -39.213 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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -142.364175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.364175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.364175 (E_RNA) where: Base-Base interactions energy: -45.630 where: short stacking energy: -33.663 Base-Backbone interact. energy: 0.499 local terms energy: -97.233202 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -555.291663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291663 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -159.987 Base-Backbone interact. energy: -2.212 local terms energy: -149.986711 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -45.115 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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -551.237032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237032 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -156.032 Base-Backbone interact. energy: -1.831 local terms energy: -156.487085 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -546.817565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.817565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817565 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.478 local terms energy: -152.972874 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -46.350 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -536.674367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674367 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -150.092 Base-Backbone interact. energy: -1.752 local terms energy: -145.710124 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -43.788 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -532.384858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.384858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.384858 (E_RNA) where: Base-Base interactions energy: -384.578 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.595 local terms energy: -147.211689 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -44.248 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -520.961771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.961771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.961771 (E_RNA) where: Base-Base interactions energy: -378.770 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.001 local terms energy: -142.191042 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -519.255508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255508 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -143.397 Base-Backbone interact. energy: -1.654 local terms energy: -140.646157 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -45.121 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -506.621116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.621116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.621116 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -140.790 Base-Backbone interact. energy: 0.463 local terms energy: -127.542645 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -496.597495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.597495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.597495 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.447 local terms energy: -133.358334 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -44.420 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -123.374854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.374854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.374854 (E_RNA) where: Base-Base interactions energy: -44.204 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.183 local terms energy: -78.988554 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -0.545 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -551.891812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.891812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891812 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -151.111 Base-Backbone interact. energy: -1.748 local terms energy: -155.306697 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -549.023571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023571 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.004 local terms energy: -149.460019 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.308 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -548.354466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.354466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354466 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -152.780 Base-Backbone interact. energy: -1.296 local terms energy: -159.430726 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -538.530127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.530127 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -155.363 Base-Backbone interact. energy: -1.828 local terms energy: -146.897047 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -531.892128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.892128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.892128 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.004 local terms energy: -147.339103 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -43.546 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -531.031820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.031820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.031820 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.831 local terms energy: -145.482181 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -47.881 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -519.442040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.442040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442040 (E_RNA) where: Base-Base interactions energy: -380.821 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.150 local terms energy: -138.470959 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -43.421 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -512.098658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098658 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -147.493 Base-Backbone interact. energy: -0.336 local terms energy: -140.165945 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -44.726 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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -488.382279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.382279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.382279 (E_RNA) where: Base-Base interactions energy: -358.715 where: short stacking energy: -140.173 Base-Backbone interact. energy: 0.518 local terms energy: -130.184878 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -44.395 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: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -124.752791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.752791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.752791 (E_RNA) where: Base-Base interactions energy: -51.220 where: short stacking energy: -40.964 Base-Backbone interact. energy: -0.186 local terms energy: -73.346843 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -554.847648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.847648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.847648 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -157.332 Base-Backbone interact. energy: -1.373 local terms energy: -156.135052 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.699 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: 355 Temperature: 0.950000 Total energy: -545.322718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.322718 (E_RNA) where: Base-Base interactions energy: -392.287 where: short stacking energy: -154.053 Base-Backbone interact. energy: -1.339 local terms energy: -151.697347 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -527.811460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.811460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.811460 (E_RNA) where: Base-Base interactions energy: -379.661 where: short stacking energy: -143.434 Base-Backbone interact. energy: -2.089 local terms energy: -146.061493 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -538.169120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.169120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.169120 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -153.829 Base-Backbone interact. energy: 0.040 local terms energy: -146.014190 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -531.881436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.881436 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -149.063 Base-Backbone interact. energy: -1.358 local terms energy: -147.683621 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -46.390 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -514.005608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.005608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.005608 (E_RNA) where: Base-Base interactions energy: -369.083 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.058 local terms energy: -144.864840 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -517.384594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.384594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.384594 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -146.246 Base-Backbone interact. energy: -1.018 local terms energy: -140.750409 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -44.124 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: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -514.133116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.133116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.133116 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.002 local terms energy: -134.325120 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -46.866 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -490.992303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.992303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.992303 (E_RNA) where: Base-Base interactions energy: -354.867 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.131 local terms energy: -135.994606 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -45.808 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: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -127.284814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.284814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.284814 (E_RNA) where: Base-Base interactions energy: -48.453 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.172 local terms energy: -78.660201 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -558.022431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.022431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022431 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -156.713 Base-Backbone interact. energy: -1.591 local terms energy: -158.478274 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -553.189915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189915 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.636 local terms energy: -164.764497 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -46.598 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -550.376580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376580 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -151.732 Base-Backbone interact. energy: 0.343 local terms energy: -144.963464 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -46.728 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: 356 Temperature: 1.050000 Total energy: -531.123771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.123771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.123771 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.608 local terms energy: -143.638301 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -530.052829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.052829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052829 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.206 local terms energy: -150.155200 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -511.205659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.205659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.205659 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.274 local terms energy: -138.477196 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -44.865 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -525.440467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.440467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.440467 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -136.377 Base-Backbone interact. energy: 0.066 local terms energy: -149.791017 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -43.516 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -494.723832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.723832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723832 (E_RNA) where: Base-Base interactions energy: -371.988 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.302 local terms energy: -122.433283 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -499.289162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.289162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289162 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.457 local terms energy: -131.060399 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -119.542662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.542662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.542662 (E_RNA) where: Base-Base interactions energy: -41.841 where: short stacking energy: -41.841 Base-Backbone interact. energy: -0.458 local terms energy: -77.243198 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -0.158 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -558.794795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794795 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.174 local terms energy: -159.618459 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -547.796026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.796026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796026 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.000 local terms energy: -148.378901 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -534.869059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.869059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.869059 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.487 local terms energy: -159.157964 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -538.026488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.026488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.026488 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.009 local terms energy: -151.790312 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -527.225620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.225620 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.440 local terms energy: -139.897903 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -45.623 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: 357 Temperature: 1.150000 Total energy: -528.162069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.162069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.162069 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.783 local terms energy: -136.860771 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -526.150561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.150561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.150561 (E_RNA) where: Base-Base interactions energy: -372.621 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.340 local terms energy: -153.190375 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -513.622167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.622167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.622167 (E_RNA) where: Base-Base interactions energy: -363.229 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.657 local terms energy: -149.735668 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -493.339469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.339469 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.052 local terms energy: -131.722316 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -118.958716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.958716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.958716 (E_RNA) where: Base-Base interactions energy: -31.824 where: short stacking energy: -27.464 Base-Backbone interact. energy: 0.098 local terms energy: -87.232027 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -0.695 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -555.964199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.964199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.964199 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.085 local terms energy: -153.869405 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -554.965893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.965893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965893 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -153.864 Base-Backbone interact. energy: 1.512 local terms energy: -158.112094 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -548.330795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.330795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330795 (E_RNA) where: Base-Base interactions energy: -395.322 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.627 local terms energy: -152.381931 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -45.872 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -539.559546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.559546 (E_RNA) where: Base-Base interactions energy: -384.618 where: short stacking energy: -142.408 Base-Backbone interact. energy: -0.282 local terms energy: -154.659381 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -531.438951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.438951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.438951 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -153.187 Base-Backbone interact. energy: -1.752 local terms energy: -140.489222 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -522.634669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.634669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.634669 (E_RNA) where: Base-Base interactions energy: -381.815 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.968 local terms energy: -139.851776 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -42.955 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -503.375780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.375780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.375780 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.013 local terms energy: -133.153344 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -508.190635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.190635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190635 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -141.393 Base-Backbone interact. energy: 2.519 local terms energy: -143.018411 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -44.746 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -495.276983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.276983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276983 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.111 local terms energy: -131.050596 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -131.157525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.157525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.157525 (E_RNA) where: Base-Base interactions energy: -37.276 where: short stacking energy: -36.260 Base-Backbone interact. energy: -0.634 local terms energy: -93.247108 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -559.851307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.851307 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.791 local terms energy: -161.008705 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -552.377513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377513 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -157.358 Base-Backbone interact. energy: -2.057 local terms energy: -156.187111 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -46.319 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: 359 Temperature: 1.000000 Total energy: -544.143990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143990 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.324 local terms energy: -154.931496 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -528.775305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.775305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775305 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.349 local terms energy: -141.264995 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -45.377 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -523.434973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.434973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.434973 (E_RNA) where: Base-Base interactions energy: -372.957 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.253 local terms energy: -150.224848 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -46.804 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -528.920772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920772 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.641 local terms energy: -153.291509 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -525.111491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.111491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.111491 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.285 local terms energy: -139.747433 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -46.074 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -507.995938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995938 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.941 local terms energy: -142.320817 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -474.179149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.179149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.179149 (E_RNA) where: Base-Base interactions energy: -342.528 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.540 local terms energy: -131.111007 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -128.469491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.469491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.469491 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -41.192 Base-Backbone interact. energy: -0.431 local terms energy: -86.846930 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -555.617543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.617543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617543 (E_RNA) where: Base-Base interactions energy: -403.362 where: short stacking energy: -159.615 Base-Backbone interact. energy: 0.309 local terms energy: -152.565008 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -548.165042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.165042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.165042 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.122 local terms energy: -152.619403 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.218 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: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -538.406443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.406443 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.024 local terms energy: -146.574111 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -44.662 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -544.294080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294080 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -155.945 Base-Backbone interact. energy: -1.902 local terms energy: -152.208596 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -536.440070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.440070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.440070 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.184 local terms energy: -149.306011 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -520.975933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.975933 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -144.541 Base-Backbone interact. energy: -1.318 local terms energy: -143.195597 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -43.193 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -515.485397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.485397 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -140.185 Base-Backbone interact. energy: -1.199 local terms energy: -137.388862 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -41.510 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -506.319354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.319354 (E_RNA) where: Base-Base interactions energy: -374.907 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.515 local terms energy: -130.897465 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -44.334 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -508.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.694320 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -145.103 Base-Backbone interact. energy: 0.151 local terms energy: -139.498030 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -46.866 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: 360 Temperature: 1.350000 Total energy: -117.891729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.891729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.891729 (E_RNA) where: Base-Base interactions energy: -43.703 where: short stacking energy: -43.703 Base-Backbone interact. energy: 0.305 local terms energy: -74.493798 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: 1.164 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -564.215224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.215224 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.458 local terms energy: -157.584119 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -548.733493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733493 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.713 local terms energy: -146.891363 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -45.194 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -547.746787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.746787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.746787 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.498 local terms energy: -147.645915 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.656 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: 361 Temperature: 1.050000 Total energy: -535.637982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.637982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.637982 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -152.922 Base-Backbone interact. energy: 0.461 local terms energy: -141.297678 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.955 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -529.862884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.862884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.862884 (E_RNA) where: Base-Base interactions energy: -385.333 where: short stacking energy: -144.459 Base-Backbone interact. energy: -1.435 local terms energy: -143.094331 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -45.995 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: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -528.988469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.988469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988469 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.606 local terms energy: -144.944026 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -498.720816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.720816 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -139.753 Base-Backbone interact. energy: -1.018 local terms energy: -141.496146 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -508.836079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.836079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836079 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -137.660 Base-Backbone interact. energy: -1.251 local terms energy: -139.363759 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -45.388 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -503.229887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.229887 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -134.810 Base-Backbone interact. energy: -1.814 local terms energy: -130.020635 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -128.978854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.978854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.978854 (E_RNA) where: Base-Base interactions energy: -49.879 where: short stacking energy: -49.879 Base-Backbone interact. energy: 0.545 local terms energy: -79.644716 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -6.433 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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -565.271049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.271049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271049 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.423 local terms energy: -161.346159 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -555.516549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516549 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.662 local terms energy: -159.570682 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -46.440 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -544.188516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188516 (E_RNA) where: Base-Base interactions energy: -389.323 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.126 local terms energy: -154.738866 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -45.904 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -537.539813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.539813 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.756 local terms energy: -148.355788 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -47.074 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -528.271207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271207 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.364 local terms energy: -143.900787 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -41.247 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -528.648824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648824 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.571 local terms energy: -146.137013 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -526.329430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.329430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.329430 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -147.304 Base-Backbone interact. energy: -1.722 local terms energy: -144.867966 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -507.519669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519669 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -142.304 Base-Backbone interact. energy: -0.371 local terms energy: -139.180185 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -45.969 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: 362 Temperature: 1.300000 Total energy: -516.539360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.539360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.539360 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.995 local terms energy: -137.669924 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -130.167353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.167353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.167353 (E_RNA) where: Base-Base interactions energy: -43.060 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.835 local terms energy: -86.272370 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.666 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -554.726805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726805 (E_RNA) where: Base-Base interactions energy: -401.758 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.602 local terms energy: -152.367401 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -549.664058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664058 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -156.013 Base-Backbone interact. energy: -1.328 local terms energy: -154.961668 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.695 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -546.422758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.422758 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -151.390 Base-Backbone interact. energy: -2.171 local terms energy: -151.828825 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -534.710349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.710349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710349 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.123 local terms energy: -145.541779 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -46.788 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: 363 Temperature: 1.100000 Total energy: -529.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277113 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -142.281 Base-Backbone interact. energy: -1.559 local terms energy: -147.087939 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.216 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -499.656353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.656353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.656353 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -144.693 Base-Backbone interact. energy: 0.306 local terms energy: -141.353701 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -44.601 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -519.720248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.720248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.720248 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.305 local terms energy: -143.862396 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -510.560039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.560039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.560039 (E_RNA) where: Base-Base interactions energy: -376.533 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.003 local terms energy: -134.024194 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -44.955 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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -498.295995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.295995 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -136.713 Base-Backbone interact. energy: -0.161 local terms energy: -135.196122 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -41.936 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -124.232818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.232818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.232818 (E_RNA) where: Base-Base interactions energy: -49.863 where: short stacking energy: -48.074 Base-Backbone interact. energy: -0.445 local terms energy: -73.924267 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -558.709378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.709378 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.815 local terms energy: -159.303442 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -47.807 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -553.915712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.915712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915712 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.008 local terms energy: -160.905367 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -547.381055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381055 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -152.816 Base-Backbone interact. energy: -2.324 local terms energy: -150.727426 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -549.983727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.983727 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.801 local terms energy: -158.217781 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -44.667 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: 364 Temperature: 1.100000 Total energy: -521.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.901616 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.786 local terms energy: -133.654659 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -43.471 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -528.928643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.928643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.928643 (E_RNA) where: Base-Base interactions energy: -379.922 where: short stacking energy: -145.379 Base-Backbone interact. energy: -2.867 local terms energy: -146.139959 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -508.931993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.931993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931993 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -144.504 Base-Backbone interact. energy: -1.064 local terms energy: -133.281451 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -45.501 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: 364 Temperature: 1.250000 Total energy: -497.250190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.250190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250190 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.332 local terms energy: -131.824524 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -42.615 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -499.875559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.875559 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.036 local terms energy: -124.882635 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -122.054380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.054380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.054380 (E_RNA) where: Base-Base interactions energy: -44.359 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.584 local terms energy: -77.111655 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -566.058600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058600 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -159.454 Base-Backbone interact. energy: -1.783 local terms energy: -158.682120 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -558.571774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571774 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.587 local terms energy: -154.154290 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -47.426 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: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -539.946222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.946222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.946222 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.599 local terms energy: -149.215384 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -535.206603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.206603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.206603 (E_RNA) where: Base-Base interactions energy: -393.333 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.311 local terms energy: -141.562641 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -542.417743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.417743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417743 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.629 local terms energy: -155.730481 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -47.748 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -519.201030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.201030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.201030 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.340 local terms energy: -138.092519 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -512.625529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.625529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.625529 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.334 local terms energy: -141.435122 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -499.991888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.991888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.991888 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.038 local terms energy: -135.525955 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -42.518 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: 365 Temperature: 1.300000 Total energy: -498.778122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.778122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.778122 (E_RNA) where: Base-Base interactions energy: -355.614 where: short stacking energy: -134.431 Base-Backbone interact. energy: -1.161 local terms energy: -142.002766 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -117.424802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.424802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.424802 (E_RNA) where: Base-Base interactions energy: -38.053 where: short stacking energy: -36.573 Base-Backbone interact. energy: 2.382 local terms energy: -81.753772 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -557.958480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.958480 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.003 local terms energy: -157.407697 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -552.967042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.967042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.967042 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -157.719 Base-Backbone interact. energy: -1.711 local terms energy: -147.187724 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -546.084193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.084193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084193 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.018 local terms energy: -158.162561 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -45.814 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: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -531.055749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055749 (E_RNA) where: Base-Base interactions energy: -377.609 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.063 local terms energy: -153.383146 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -545.065321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.065321 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.001 local terms energy: -146.801504 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -517.248286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.248286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.248286 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -147.079 Base-Backbone interact. energy: -1.064 local terms energy: -138.194794 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -503.218115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.218115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.218115 (E_RNA) where: Base-Base interactions energy: -361.610 where: short stacking energy: -140.688 Base-Backbone interact. energy: -1.360 local terms energy: -140.248217 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -504.367409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.367409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.367409 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -148.789 Base-Backbone interact. energy: 0.935 local terms energy: -133.013279 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -486.437735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.437735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.437735 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.164 local terms energy: -138.120654 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -123.487153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.487153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.487153 (E_RNA) where: Base-Base interactions energy: -47.170 where: short stacking energy: -34.814 Base-Backbone interact. energy: 1.305 local terms energy: -77.622037 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -14.962 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -562.283412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.283412 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -159.155 Base-Backbone interact. energy: -1.008 local terms energy: -152.850624 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -47.803 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -542.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449665 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.003 local terms energy: -142.846447 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -541.116270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.116270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.116270 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.911 local terms energy: -149.538501 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -44.604 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -547.664635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.664635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664635 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -154.118 Base-Backbone interact. energy: -1.277 local terms energy: -155.297623 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -527.100015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100015 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -150.516 Base-Backbone interact. energy: -1.694 local terms energy: -141.188779 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -526.652612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.652612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.652612 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.263 local terms energy: -138.598712 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -46.668 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -515.449394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.449394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449394 (E_RNA) where: Base-Base interactions energy: -377.203 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.002 local terms energy: -138.244607 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -44.421 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -518.354718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.354718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.354718 (E_RNA) where: Base-Base interactions energy: -377.822 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.843 local terms energy: -139.689917 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -496.699068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.699068 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.618 local terms energy: -129.983436 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -128.345131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.345131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.345131 (E_RNA) where: Base-Base interactions energy: -48.162 where: short stacking energy: -41.963 Base-Backbone interact. energy: -0.976 local terms energy: -79.207413 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -561.145784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.145784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145784 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.624 local terms energy: -155.662715 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.890 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -555.616338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616338 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.860 local terms energy: -154.040727 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -533.378740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.378740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378740 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.116 local terms energy: -147.374971 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -44.443 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -541.255359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.255359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.255359 (E_RNA) where: Base-Base interactions energy: -393.108 where: short stacking energy: -152.592 Base-Backbone interact. energy: -1.648 local terms energy: -146.499698 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -528.564165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.564165 (E_RNA) where: Base-Base interactions energy: -391.329 where: short stacking energy: -148.000 Base-Backbone interact. energy: 1.279 local terms energy: -138.514253 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -518.377859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.377859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377859 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.524 local terms energy: -138.910286 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.427 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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -511.602166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.602166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.602166 (E_RNA) where: Base-Base interactions energy: -369.287 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.094 local terms energy: -142.220743 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -43.346 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -505.094075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.094075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.094075 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.658 local terms energy: -139.280615 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -44.022 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -501.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.940822 (E_RNA) where: Base-Base interactions energy: -361.598 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.800 local terms energy: -139.542754 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -44.110 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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -114.306172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.306172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.306172 (E_RNA) where: Base-Base interactions energy: -39.135 where: short stacking energy: -34.917 Base-Backbone interact. energy: -0.865 local terms energy: -74.306362 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -556.761811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.761811 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.925 local terms energy: -154.226672 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -544.317634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317634 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -154.179 Base-Backbone interact. energy: -1.180 local terms energy: -153.791251 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.784 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -546.755780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.755780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.755780 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.484 local terms energy: -151.086702 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -551.276617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276617 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -149.915 Base-Backbone interact. energy: -1.171 local terms energy: -159.282611 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -527.977614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.977614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977614 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -151.754 Base-Backbone interact. energy: -2.161 local terms energy: -135.161258 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -518.444280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.444280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444280 (E_RNA) where: Base-Base interactions energy: -393.209 where: short stacking energy: -146.582 Base-Backbone interact. energy: 0.386 local terms energy: -125.621194 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -509.885395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.885395 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.001 local terms energy: -136.767128 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -515.518424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.518424 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.172 local terms energy: -133.288481 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -465.510892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.510892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.510892 (E_RNA) where: Base-Base interactions energy: -346.454 where: short stacking energy: -125.745 Base-Backbone interact. energy: -0.083 local terms energy: -118.974072 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -138.136173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.136173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.136173 (E_RNA) where: Base-Base interactions energy: -54.337 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.268 local terms energy: -83.531165 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.571 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -551.773202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773202 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -156.827 Base-Backbone interact. energy: -1.580 local terms energy: -151.632925 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.164 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -548.544608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.544608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544608 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.438 local terms energy: -156.797538 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.847 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -537.712905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.712905 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.954 local terms energy: -148.596728 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -46.024 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -532.432960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.432960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432960 (E_RNA) where: Base-Base interactions energy: -388.849 where: short stacking energy: -151.791 Base-Backbone interact. energy: 0.525 local terms energy: -144.108829 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -535.337952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.337952 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.499 local terms energy: -143.859363 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -519.995351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.995351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.995351 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.919 local terms energy: -143.274972 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -41.381 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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -516.025362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.025362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.025362 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.054 local terms energy: -143.706762 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -509.441224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441224 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.966 local terms energy: -125.607499 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -492.112764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.112764 (E_RNA) where: Base-Base interactions energy: -353.150 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.624 local terms energy: -138.339321 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -122.247985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.247985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.247985 (E_RNA) where: Base-Base interactions energy: -42.697 where: short stacking energy: -41.907 Base-Backbone interact. energy: 1.477 local terms energy: -81.027656 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -553.923689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.923689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923689 (E_RNA) where: Base-Base interactions energy: -401.434 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.048 local terms energy: -152.441642 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -543.242292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.242292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.242292 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.040 local terms energy: -156.218836 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -45.088 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -535.788448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788448 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.347 local terms energy: -137.473537 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -44.496 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: 371 Temperature: 1.050000 Total energy: -531.519318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.519318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519318 (E_RNA) where: Base-Base interactions energy: -382.278 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.005 local terms energy: -149.236400 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -524.203543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.203543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.203543 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -148.824 Base-Backbone interact. energy: -1.428 local terms energy: -145.329107 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -45.547 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -523.248171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.248171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248171 (E_RNA) where: Base-Base interactions energy: -385.842 where: short stacking energy: -147.721 Base-Backbone interact. energy: -1.040 local terms energy: -136.366072 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -514.835530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.835530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.835530 (E_RNA) where: Base-Base interactions energy: -370.666 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.476 local terms energy: -143.693873 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -504.007708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.007708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.007708 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.488 local terms energy: -139.024564 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -46.272 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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -504.106781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.106781 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -145.484 Base-Backbone interact. energy: -1.025 local terms energy: -128.125524 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -46.123 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -129.473762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.473762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.473762 (E_RNA) where: Base-Base interactions energy: -42.197 where: short stacking energy: -40.630 Base-Backbone interact. energy: -0.226 local terms energy: -87.050560 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -554.191210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191210 (E_RNA) where: Base-Base interactions energy: -394.208 where: short stacking energy: -158.872 Base-Backbone interact. energy: -1.155 local terms energy: -158.828325 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -553.623855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623855 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -157.514 Base-Backbone interact. energy: -1.547 local terms energy: -152.909085 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.673 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -552.492043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.492043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492043 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.001 local terms energy: -162.968562 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -43.421 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -533.315553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.315553 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -150.808 Base-Backbone interact. energy: -1.049 local terms energy: -142.356098 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -45.265 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -543.687036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.687036 (E_RNA) where: Base-Base interactions energy: -388.729 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.175 local terms energy: -154.783407 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -47.988 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -529.858376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.858376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.858376 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.034 local terms energy: -140.986185 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -46.051 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -522.207034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.207034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207034 (E_RNA) where: Base-Base interactions energy: -379.947 where: short stacking energy: -148.450 Base-Backbone interact. energy: -1.212 local terms energy: -141.047577 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -503.402867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.402867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.402867 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.381 local terms energy: -126.026451 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -476.142459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.142459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.142459 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -135.874 Base-Backbone interact. energy: 1.210 local terms energy: -131.985204 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -144.982251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.982251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.982251 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -44.645 Base-Backbone interact. energy: 0.931 local terms energy: -81.345131 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -9.362 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -554.166919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166919 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -157.714 Base-Backbone interact. energy: -1.554 local terms energy: -147.358953 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -47.194 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -547.357821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357821 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.207 local terms energy: -144.246046 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -44.342 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -550.054991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054991 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -159.948 Base-Backbone interact. energy: -1.665 local terms energy: -146.423925 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -47.703 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -535.763780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.763780 (E_RNA) where: Base-Base interactions energy: -388.773 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.533 local terms energy: -146.458443 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -532.246086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.246086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246086 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.287 local terms energy: -134.315649 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -45.473 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -523.225432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.225432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.225432 (E_RNA) where: Base-Base interactions energy: -374.646 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.333 local terms energy: -148.246862 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.123 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -517.341943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.341943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341943 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -143.662 Base-Backbone interact. energy: -2.240 local terms energy: -138.534092 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -510.198766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.198766 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.444 local terms energy: -135.210717 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -490.213234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.213234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.213234 (E_RNA) where: Base-Base interactions energy: -357.920 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.011 local terms energy: -132.282302 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -129.055625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.055625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.055625 (E_RNA) where: Base-Base interactions energy: -48.403 where: short stacking energy: -45.105 Base-Backbone interact. energy: 0.088 local terms energy: -80.740212 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -552.781366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.781366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781366 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -155.745 Base-Backbone interact. energy: -1.258 local terms energy: -147.770063 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -48.596 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -551.013701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.013701 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.005 local terms energy: -157.110852 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -539.622381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.622381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622381 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.025 local terms energy: -138.264499 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -527.507659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.507659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.507659 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -147.151 Base-Backbone interact. energy: -1.202 local terms energy: -143.316479 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -528.208804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.208804 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.005 local terms energy: -145.403897 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.272 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -519.575124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.575124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.575124 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.199 local terms energy: -144.303791 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -43.551 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -511.619466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.619466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.619466 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -141.443 Base-Backbone interact. energy: 1.038 local terms energy: -140.218326 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -45.786 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -499.929498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.929498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.929498 (E_RNA) where: Base-Base interactions energy: -366.665 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.483 local terms energy: -132.781002 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -44.377 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -493.898627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.898627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.898627 (E_RNA) where: Base-Base interactions energy: -358.202 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.582 local terms energy: -135.114615 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -43.836 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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -124.169271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.169271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.169271 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -34.424 Base-Backbone interact. energy: -0.980 local terms energy: -73.094809 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: 3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -560.682343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682343 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.003 local terms energy: -160.909934 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -546.787382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787382 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -147.290 Base-Backbone interact. energy: -1.439 local terms energy: -159.859427 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.163 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -550.111084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.111084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111084 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -150.076 Base-Backbone interact. energy: 1.849 local terms energy: -158.216110 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -538.688545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688545 (E_RNA) where: Base-Base interactions energy: -391.405 where: short stacking energy: -153.081 Base-Backbone interact. energy: -1.376 local terms energy: -145.907149 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -522.939377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.939377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.939377 (E_RNA) where: Base-Base interactions energy: -377.357 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.581 local terms energy: -145.000694 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -45.826 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: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -513.759559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.759559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759559 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -144.737 Base-Backbone interact. energy: -1.712 local terms energy: -139.825656 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -512.841564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.841564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.841564 (E_RNA) where: Base-Base interactions energy: -368.427 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.078 local terms energy: -144.335831 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -504.604425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.604425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.604425 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -134.382 Base-Backbone interact. energy: 0.095 local terms energy: -142.833645 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -41.969 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: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -506.899930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.899930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.899930 (E_RNA) where: Base-Base interactions energy: -365.690 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.212 local terms energy: -140.997376 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -136.132126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.132126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.132126 (E_RNA) where: Base-Base interactions energy: -46.028 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.370 local terms energy: -89.734452 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -548.601853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.601853 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.015 local terms energy: -154.038980 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -560.292504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.292504 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.253 local terms energy: -161.537761 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.328 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -557.540847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540847 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -155.040 Base-Backbone interact. energy: -1.040 local terms energy: -158.532021 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -48.885 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -540.500136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.500136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.500136 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.368 local terms energy: -152.501934 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -530.266229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.266229 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.963 local terms energy: -139.847341 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -514.360391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.360391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.360391 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -150.632 Base-Backbone interact. energy: 2.429 local terms energy: -136.917618 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -532.809166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.809166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809166 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -147.721 Base-Backbone interact. energy: -1.044 local terms energy: -148.055600 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -508.288074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.288074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.288074 (E_RNA) where: Base-Base interactions energy: -358.452 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.978 local terms energy: -148.858638 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -508.829835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.829835 (E_RNA) where: Base-Base interactions energy: -377.420 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.868 local terms energy: -130.541560 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -43.685 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -125.887394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.887394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.887394 (E_RNA) where: Base-Base interactions energy: -52.111 where: short stacking energy: -33.570 Base-Backbone interact. energy: 1.158 local terms energy: -74.934272 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: 4.468 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: 377 Temperature: 0.900000 Total energy: -563.022737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.022737 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -157.013 Base-Backbone interact. energy: -1.178 local terms energy: -160.685900 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -46.948 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -552.474660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.474660 (E_RNA) where: Base-Base interactions energy: -395.859 where: short stacking energy: -152.615 Base-Backbone interact. energy: -1.705 local terms energy: -154.910785 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -537.805841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.805841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805841 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.760 local terms energy: -151.227579 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -538.085002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.085002 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -144.669 Base-Backbone interact. energy: -1.021 local terms energy: -148.582606 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -44.385 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -532.054895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.054895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.054895 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.709 local terms energy: -141.326688 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -46.501 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -522.476736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476736 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.084 local terms energy: -138.433529 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -45.587 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -517.868814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.868814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.868814 (E_RNA) where: Base-Base interactions energy: -376.111 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.157 local terms energy: -141.601192 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -498.087036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.087036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.087036 (E_RNA) where: Base-Base interactions energy: -367.251 where: short stacking energy: -144.418 Base-Backbone interact. energy: 1.420 local terms energy: -132.255552 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -505.959163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.959163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.959163 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.048 local terms energy: -140.127026 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -44.795 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -120.393072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.393072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.393072 (E_RNA) where: Base-Base interactions energy: -41.527 where: short stacking energy: -34.281 Base-Backbone interact. energy: -0.455 local terms energy: -78.410721 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: 1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -547.268989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.268989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.268989 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.461 local terms energy: -152.316369 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -553.064966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.064966 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -148.241 Base-Backbone interact. energy: -1.559 local terms energy: -158.082119 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -541.490920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.490920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.490920 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -146.383 Base-Backbone interact. energy: -1.710 local terms energy: -156.139715 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -538.489163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.489163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.489163 (E_RNA) where: Base-Base interactions energy: -387.798 where: short stacking energy: -145.975 Base-Backbone interact. energy: 0.003 local terms energy: -150.694185 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -546.599112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.599112 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.972 local terms energy: -146.814900 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.159 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -540.511564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511564 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.520 local terms energy: -150.692298 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -518.403814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.403814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.403814 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.883 local terms energy: -136.709779 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -43.395 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: 378 Temperature: 1.250000 Total energy: -513.737688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.737688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737688 (E_RNA) where: Base-Base interactions energy: -370.817 where: short stacking energy: -138.228 Base-Backbone interact. energy: 3.311 local terms energy: -146.232165 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -489.152261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.152261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.152261 (E_RNA) where: Base-Base interactions energy: -352.756 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.097 local terms energy: -136.299260 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -138.206185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.206185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.206185 (E_RNA) where: Base-Base interactions energy: -47.818 where: short stacking energy: -29.678 Base-Backbone interact. energy: -0.150 local terms energy: -90.238302 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -560.466814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466814 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.002 local terms energy: -161.041282 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -538.685829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.685829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.685829 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -150.735 Base-Backbone interact. energy: -1.261 local terms energy: -150.542100 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -43.073 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -539.103759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.103759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103759 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -151.468 Base-Backbone interact. energy: -1.110 local terms energy: -145.876134 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -48.336 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -536.316984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.316984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.316984 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.389 local terms energy: -144.969408 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -527.146261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.146261 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -146.273 Base-Backbone interact. energy: -1.105 local terms energy: -145.103527 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -42.501 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -528.819416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.819416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.819416 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.782 local terms energy: -142.707644 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -45.282 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -521.688291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.688291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.688291 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.018 local terms energy: -138.875243 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -502.586289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.586289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.586289 (E_RNA) where: Base-Base interactions energy: -364.077 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.388 local terms energy: -138.120566 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -501.013987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.013987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.013987 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.327 local terms energy: -132.313415 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -131.710453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.710453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.710453 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -38.493 Base-Backbone interact. energy: -1.140 local terms energy: -85.986757 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -560.689396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689396 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -156.323 Base-Backbone interact. energy: -1.865 local terms energy: -163.779609 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.119 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -558.078752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.078752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078752 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -159.812 Base-Backbone interact. energy: -1.338 local terms energy: -155.665416 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -541.429580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.429580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429580 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -144.118 Base-Backbone interact. energy: 0.036 local terms energy: -153.308742 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -544.714617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714617 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.762 local terms energy: -153.739467 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -524.259592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.259592 (E_RNA) where: Base-Base interactions energy: -391.226 where: short stacking energy: -150.766 Base-Backbone interact. energy: -2.175 local terms energy: -130.858441 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -525.431035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.431035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431035 (E_RNA) where: Base-Base interactions energy: -382.919 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.627 local terms energy: -141.884853 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -518.669241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669241 (E_RNA) where: Base-Base interactions energy: -383.064 where: short stacking energy: -148.780 Base-Backbone interact. energy: 1.827 local terms energy: -137.431941 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -41.244 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -507.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.877668 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.826 local terms energy: -136.766559 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -481.011744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.011744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.011744 (E_RNA) where: Base-Base interactions energy: -360.073 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.192 local terms energy: -120.747099 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -133.215483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.215483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.215483 (E_RNA) where: Base-Base interactions energy: -47.392 where: short stacking energy: -44.468 Base-Backbone interact. energy: 0.956 local terms energy: -86.779234 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -559.664629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.664629 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -157.874 Base-Backbone interact. energy: -1.763 local terms energy: -152.359578 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -542.528862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.528862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.528862 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.760 local terms energy: -150.884130 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -547.012080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.012080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012080 (E_RNA) where: Base-Base interactions energy: -400.374 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.734 local terms energy: -145.904808 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -537.106674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.106674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106674 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.022 local terms energy: -143.763756 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -529.790288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.790288 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -148.226 Base-Backbone interact. energy: 0.112 local terms energy: -150.194051 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.841 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -525.779197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.779197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779197 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -146.276 Base-Backbone interact. energy: -1.176 local terms energy: -142.594739 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -525.186414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.186414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186414 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.005 local terms energy: -144.132597 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -43.816 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -489.005894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.005894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.005894 (E_RNA) where: Base-Base interactions energy: -358.966 where: short stacking energy: -139.742 Base-Backbone interact. energy: -1.502 local terms energy: -128.537901 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.957 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -495.089210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.089210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.089210 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.042 local terms energy: -121.252862 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -114.773361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.773361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.773361 (E_RNA) where: Base-Base interactions energy: -35.790 where: short stacking energy: -23.753 Base-Backbone interact. energy: 0.032 local terms energy: -79.015144 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: 5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -554.252217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.252217 (E_RNA) where: Base-Base interactions energy: -395.500 where: short stacking energy: -153.683 Base-Backbone interact. energy: -1.886 local terms energy: -156.865637 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -545.751257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.751257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.751257 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -148.171 Base-Backbone interact. energy: -1.634 local terms energy: -153.314136 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -545.936325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.936325 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.547 local terms energy: -150.502726 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -43.068 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -534.830348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830348 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.131 local terms energy: -139.872797 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -46.145 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -534.781305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.781305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781305 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -147.866 Base-Backbone interact. energy: -1.771 local terms energy: -149.023045 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -522.325744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325744 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.394 local terms energy: -140.664379 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -41.249 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -507.270833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.270833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.270833 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.831 local terms energy: -141.803937 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -512.959304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.959304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.959304 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.004 local terms energy: -132.796783 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -41.692 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: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -496.494815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.494815 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.174 local terms energy: -132.983327 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -40.515 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -133.316253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.316253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.316253 (E_RNA) where: Base-Base interactions energy: -40.967 where: short stacking energy: -37.669 Base-Backbone interact. energy: 0.632 local terms energy: -92.981518 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -553.874501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.874501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874501 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -157.589 Base-Backbone interact. energy: -1.147 local terms energy: -162.361853 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.554 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -549.699699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.699699 (E_RNA) where: Base-Base interactions energy: -395.264 where: short stacking energy: -154.938 Base-Backbone interact. energy: -1.933 local terms energy: -152.503252 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -548.434073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.434073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434073 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -156.758 Base-Backbone interact. energy: 0.897 local terms energy: -147.628798 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -539.323338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.323338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323338 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -152.664 Base-Backbone interact. energy: -1.708 local terms energy: -148.544496 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -523.770078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.770078 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -144.663 Base-Backbone interact. energy: -1.199 local terms energy: -139.850448 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -514.812585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.812585 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.242 local terms energy: -136.868385 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -44.087 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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -498.916717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.916717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916717 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -141.443 Base-Backbone interact. energy: -1.138 local terms energy: -140.710939 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -513.929857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.929857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.929857 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -149.431 Base-Backbone interact. energy: -1.706 local terms energy: -136.068274 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -45.333 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -484.581322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.581322 (E_RNA) where: Base-Base interactions energy: -356.710 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.253 local terms energy: -127.618778 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -42.448 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: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -122.211248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.211248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.211248 (E_RNA) where: Base-Base interactions energy: -42.162 where: short stacking energy: -37.500 Base-Backbone interact. energy: -0.484 local terms energy: -79.565877 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -14.103 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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -549.268313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.268313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.268313 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.659 local terms energy: -150.869964 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -45.296 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -547.294478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.294478 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -145.927 Base-Backbone interact. energy: -1.493 local terms energy: -154.596119 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -541.077600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.077600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.077600 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.790 local terms energy: -150.298996 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -535.461099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.461099 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.850 local terms energy: -145.605760 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -526.004798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004798 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.386 local terms energy: -141.313318 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -523.689533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.689533 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.198 local terms energy: -146.772908 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -510.134838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.134838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134838 (E_RNA) where: Base-Base interactions energy: -365.013 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.284 local terms energy: -144.837692 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -517.900377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.900377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.900377 (E_RNA) where: Base-Base interactions energy: -365.830 where: short stacking energy: -142.747 Base-Backbone interact. energy: -1.163 local terms energy: -150.907634 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -496.035807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.035807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.035807 (E_RNA) where: Base-Base interactions energy: -355.078 where: short stacking energy: -139.620 Base-Backbone interact. energy: -1.238 local terms energy: -139.719782 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -124.524632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.524632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.524632 (E_RNA) where: Base-Base interactions energy: -34.114 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.530 local terms energy: -89.880802 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -555.408716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408716 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -161.139 Base-Backbone interact. energy: -1.011 local terms energy: -154.916333 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -544.548805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548805 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.685 local terms energy: -156.298794 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.675 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -533.809930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.809930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809930 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.614 local terms energy: -144.958786 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -47.855 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -541.024496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.024496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.024496 (E_RNA) where: Base-Base interactions energy: -395.731 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.386 local terms energy: -144.907521 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -44.903 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -522.656097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.656097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.656097 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -150.588 Base-Backbone interact. energy: -1.142 local terms energy: -137.026681 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -45.465 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -523.037188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.037188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037188 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.017 local terms energy: -150.246910 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -508.535637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.535637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.535637 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.123 local terms energy: -142.639556 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -42.981 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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -508.342928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.342928 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -144.143 Base-Backbone interact. energy: -1.367 local terms energy: -135.617030 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -41.389 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -501.335546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.335546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.335546 (E_RNA) where: Base-Base interactions energy: -365.634 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.048 local terms energy: -135.653757 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -124.735959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.735959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.735959 (E_RNA) where: Base-Base interactions energy: -43.136 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.751 local terms energy: -80.848927 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: 2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -561.991556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.991556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991556 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.544 local terms energy: -155.351450 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -547.403397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403397 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.043 local terms energy: -145.828838 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.330 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -545.326751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326751 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.649 local terms energy: -148.084444 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -48.213 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -531.105130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.105130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.105130 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -144.708 Base-Backbone interact. energy: -1.624 local terms energy: -142.107103 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -44.245 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -534.858323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.858323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.858323 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.394 local terms energy: -148.395399 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -44.201 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -521.431883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431883 (E_RNA) where: Base-Base interactions energy: -376.009 where: short stacking energy: -147.601 Base-Backbone interact. energy: -1.530 local terms energy: -143.892711 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -513.385177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.385177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.385177 (E_RNA) where: Base-Base interactions energy: -368.966 where: short stacking energy: -141.361 Base-Backbone interact. energy: -1.734 local terms energy: -142.684935 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -43.923 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -502.518283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518283 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.284 local terms energy: -135.986913 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -504.063733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.063733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.063733 (E_RNA) where: Base-Base interactions energy: -347.390 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.283 local terms energy: -156.391118 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -44.603 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -129.888375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.888375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.888375 (E_RNA) where: Base-Base interactions energy: -46.951 where: short stacking energy: -38.399 Base-Backbone interact. energy: -0.362 local terms energy: -82.576209 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -556.050281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.050281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.050281 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -154.607 Base-Backbone interact. energy: -2.492 local terms energy: -159.562147 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -48.496 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -553.887472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.887472 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.458 local terms energy: -159.468846 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -551.886093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.886093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.886093 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -155.621 Base-Backbone interact. energy: -2.030 local terms energy: -151.255641 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -544.022083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.022083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022083 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.464 local terms energy: -158.481174 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -536.884006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.884006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884006 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -155.193 Base-Backbone interact. energy: -1.832 local terms energy: -147.688647 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -47.634 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -525.707340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.707340 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.772 local terms energy: -146.453016 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -525.379077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.379077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379077 (E_RNA) where: Base-Base interactions energy: -388.156 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.434 local terms energy: -136.788471 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -501.095332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.095332 (E_RNA) where: Base-Base interactions energy: -364.611 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.001 local terms energy: -136.483873 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -43.069 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -495.636331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.636331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.636331 (E_RNA) where: Base-Base interactions energy: -366.154 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.384 local terms energy: -129.098356 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -43.600 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -126.251152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.251152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.251152 (E_RNA) where: Base-Base interactions energy: -40.728 where: short stacking energy: -40.594 Base-Backbone interact. energy: 0.677 local terms energy: -86.200054 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -0.871 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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -554.632718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.632718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.632718 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.508 local terms energy: -154.161158 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -547.008312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.008312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.008312 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.989 local terms energy: -149.827554 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -46.659 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: 388 Temperature: 1.000000 Total energy: -536.724459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724459 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -151.753 Base-Backbone interact. energy: 0.424 local terms energy: -145.853795 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -535.045666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.045666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.045666 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -144.129 Base-Backbone interact. energy: -1.772 local terms energy: -152.859123 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -529.928274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928274 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.008 local terms energy: -147.492589 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -530.963146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.963146 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.575 local terms energy: -153.244297 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -518.466844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466844 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.276 local terms energy: -140.173108 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -46.316 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -503.546880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546880 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -134.369 Base-Backbone interact. energy: -2.197 local terms energy: -143.377547 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -482.271596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.271596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.271596 (E_RNA) where: Base-Base interactions energy: -354.970 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.093 local terms energy: -127.208848 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -41.469 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: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -147.508053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.508053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.508053 (E_RNA) where: Base-Base interactions energy: -62.482 where: short stacking energy: -54.992 Base-Backbone interact. energy: -0.144 local terms energy: -84.881571 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -552.591644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.591644 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -155.251 Base-Backbone interact. energy: -1.410 local terms energy: -155.422123 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.367 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -548.514584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.514584 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.293 local terms energy: -156.517467 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -546.768303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768303 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.847 local terms energy: -152.727577 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -47.931 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -550.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.129029 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -155.505 Base-Backbone interact. energy: -1.456 local terms energy: -157.154464 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -526.959626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.959626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.959626 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -146.758 Base-Backbone interact. energy: -1.452 local terms energy: -148.217404 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -44.278 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: 389 Temperature: 1.150000 Total energy: -514.437215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.437215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437215 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.903 local terms energy: -139.568399 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -512.615161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.615161 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.729 local terms energy: -142.693575 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -503.757353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.757353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757353 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.360 local terms energy: -133.947514 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -43.636 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -501.956352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.956352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.956352 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.802 local terms energy: -135.645085 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -127.302208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.302208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.302208 (E_RNA) where: Base-Base interactions energy: -43.955 where: short stacking energy: -34.130 Base-Backbone interact. energy: -0.360 local terms energy: -82.987037 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -11.292 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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -560.029141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029141 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.604 local terms energy: -154.664064 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -46.765 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -542.595898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.595898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595898 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -151.183 Base-Backbone interact. energy: -1.185 local terms energy: -149.784368 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -540.203951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203951 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.635 local terms energy: -151.721865 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -46.231 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: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -537.110404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110404 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.008 local terms energy: -145.580322 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -524.932210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.932210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932210 (E_RNA) where: Base-Base interactions energy: -381.898 where: short stacking energy: -147.573 Base-Backbone interact. energy: -1.785 local terms energy: -141.249638 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -532.070507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.070507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070507 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.027 local terms energy: -146.534954 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -513.629517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.629517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629517 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.640 local terms energy: -138.016288 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -507.519395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519395 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.125 local terms energy: -131.670080 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -504.319123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.319123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.319123 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.002 local terms energy: -129.819575 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -43.292 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -124.433137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.433137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.433137 (E_RNA) where: Base-Base interactions energy: -40.571 where: short stacking energy: -42.302 Base-Backbone interact. energy: -0.293 local terms energy: -83.569520 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -563.999663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999663 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -155.595 Base-Backbone interact. energy: -1.007 local terms energy: -163.320929 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.026 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -554.301935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.301935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.301935 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -158.222 Base-Backbone interact. energy: -1.421 local terms energy: -150.754028 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -545.448299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.448299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448299 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.975 local terms energy: -155.788460 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -542.747737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747737 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.001 local terms energy: -147.319167 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -537.242141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.242141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.242141 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -151.872 Base-Backbone interact. energy: -1.425 local terms energy: -144.810339 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -44.962 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: 391 Temperature: 1.150000 Total energy: -521.146244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.146244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.146244 (E_RNA) where: Base-Base interactions energy: -380.240 where: short stacking energy: -144.745 Base-Backbone interact. energy: -1.239 local terms energy: -139.667594 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -43.830 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -515.589755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.589755 (E_RNA) where: Base-Base interactions energy: -370.903 where: short stacking energy: -149.265 Base-Backbone interact. energy: -1.114 local terms energy: -143.572717 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.903 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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -518.729406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.729406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729406 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -145.822 Base-Backbone interact. energy: -1.087 local terms energy: -133.313895 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -43.326 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -505.280124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.280124 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -139.334 Base-Backbone interact. energy: -1.104 local terms energy: -141.917875 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -134.411937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.411937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.411937 (E_RNA) where: Base-Base interactions energy: -52.388 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.254 local terms energy: -81.770108 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -560.042277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042277 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.583 local terms energy: -154.959159 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -546.173112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.173112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173112 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.693 local terms energy: -148.304669 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -46.999 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -541.840289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.840289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.840289 (E_RNA) where: Base-Base interactions energy: -388.071 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.356 local terms energy: -153.412843 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -543.329863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329863 (E_RNA) where: Base-Base interactions energy: -392.172 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.167 local terms energy: -150.990526 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -46.738 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: 392 Temperature: 1.100000 Total energy: -532.858727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.858727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.858727 (E_RNA) where: Base-Base interactions energy: -386.725 where: short stacking energy: -147.289 Base-Backbone interact. energy: -2.046 local terms energy: -144.087236 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.982 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -534.357435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.357435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.357435 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.687 local terms energy: -146.762336 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -510.520258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.520258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.520258 (E_RNA) where: Base-Base interactions energy: -366.471 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.018 local terms energy: -144.031376 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -505.488804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.488804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.488804 (E_RNA) where: Base-Base interactions energy: -371.018 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.101 local terms energy: -134.369550 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -495.310637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.310637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310637 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -140.462 Base-Backbone interact. energy: -1.153 local terms energy: -131.518764 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -43.399 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -130.166056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.166056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.166056 (E_RNA) where: Base-Base interactions energy: -46.628 where: short stacking energy: -44.131 Base-Backbone interact. energy: -0.118 local terms energy: -83.419755 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -548.983958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.983958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983958 (E_RNA) where: Base-Base interactions energy: -401.914 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.199 local terms energy: -146.871020 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -43.721 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -547.943038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.943038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943038 (E_RNA) where: Base-Base interactions energy: -401.634 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.208 local terms energy: -146.101139 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.816 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -557.029538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029538 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.669 local terms energy: -157.224983 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -534.802538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.802538 (E_RNA) where: Base-Base interactions energy: -387.130 where: short stacking energy: -150.376 Base-Backbone interact. energy: -1.096 local terms energy: -146.575838 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -536.773222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773222 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -144.632 Base-Backbone interact. energy: -2.034 local terms energy: -153.436997 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.698 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -533.189105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.189105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.189105 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.005 local terms energy: -148.169229 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -527.776743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.776743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.776743 (E_RNA) where: Base-Base interactions energy: -377.721 where: short stacking energy: -149.566 Base-Backbone interact. energy: -1.713 local terms energy: -148.342826 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -503.560714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.560714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560714 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.024 local terms energy: -132.883878 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -43.852 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -496.393893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.393893 (E_RNA) where: Base-Base interactions energy: -356.283 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.491 local terms energy: -139.620246 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -130.719666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.719666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.719666 (E_RNA) where: Base-Base interactions energy: -45.105 where: short stacking energy: -31.566 Base-Backbone interact. energy: 0.140 local terms energy: -85.754916 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -7.537 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -559.613492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613492 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -160.815 Base-Backbone interact. energy: -1.067 local terms energy: -148.397816 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -46.096 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -550.301229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.301229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.301229 (E_RNA) where: Base-Base interactions energy: -395.893 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.168 local terms energy: -154.239601 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -547.402880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402880 (E_RNA) where: Base-Base interactions energy: -388.386 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.244 local terms energy: -158.772913 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.103 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -544.128393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.128393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.128393 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.001 local terms energy: -148.548535 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -47.117 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: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -530.211108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.211108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211108 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -148.604 Base-Backbone interact. energy: 0.232 local terms energy: -148.382578 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -527.085524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.085524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.085524 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -141.424 Base-Backbone interact. energy: -1.060 local terms energy: -148.316761 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -521.126344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.126344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.126344 (E_RNA) where: Base-Base interactions energy: -372.199 where: short stacking energy: -141.907 Base-Backbone interact. energy: -1.976 local terms energy: -146.951074 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -44.602 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: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -507.064199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.064199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.064199 (E_RNA) where: Base-Base interactions energy: -376.190 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.101 local terms energy: -130.772797 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -43.073 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: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -508.412387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.412387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.412387 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.004 local terms energy: -146.124941 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -44.561 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: 394 Temperature: 1.350000 Total energy: -126.902311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.902311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.902311 (E_RNA) where: Base-Base interactions energy: -40.270 where: short stacking energy: -36.602 Base-Backbone interact. energy: -1.922 local terms energy: -84.710626 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -553.740779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740779 (E_RNA) where: Base-Base interactions energy: -399.456 where: short stacking energy: -157.579 Base-Backbone interact. energy: -2.955 local terms energy: -151.330307 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -546.718954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718954 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.585 local terms energy: -155.244773 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -547.333809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.333809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.333809 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -155.130 Base-Backbone interact. energy: -1.976 local terms energy: -143.990964 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -538.708936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.708936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.708936 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.241 local terms energy: -148.345871 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -42.644 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -533.472972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.472972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.472972 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -146.054 Base-Backbone interact. energy: -1.423 local terms energy: -141.883447 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -45.442 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -528.347277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.347277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347277 (E_RNA) where: Base-Base interactions energy: -376.657 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.478 local terms energy: -151.212296 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -515.617363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.617363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.617363 (E_RNA) where: Base-Base interactions energy: -373.200 where: short stacking energy: -146.115 Base-Backbone interact. energy: 0.120 local terms energy: -142.538047 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -508.772472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.772472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772472 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -141.982 Base-Backbone interact. energy: -1.612 local terms energy: -139.191300 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -494.137037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137037 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.142 local terms energy: -125.281623 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -136.093852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.093852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.093852 (E_RNA) where: Base-Base interactions energy: -52.027 where: short stacking energy: -43.695 Base-Backbone interact. energy: 0.759 local terms energy: -84.825882 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -12.186 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -558.998309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.998309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998309 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.430 local terms energy: -159.906156 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.607 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -546.112083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112083 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -157.776 Base-Backbone interact. energy: 0.109 local terms energy: -146.837600 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -44.317 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: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -538.928430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928430 (E_RNA) where: Base-Base interactions energy: -384.633 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.201 local terms energy: -154.094481 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -532.427652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427652 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.654 local terms energy: -151.651288 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -44.256 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: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -531.600424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600424 (E_RNA) where: Base-Base interactions energy: -386.255 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.122 local terms energy: -145.222907 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -529.882257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882257 (E_RNA) where: Base-Base interactions energy: -383.930 where: short stacking energy: -150.409 Base-Backbone interact. energy: -1.791 local terms energy: -144.161548 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -45.362 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -513.716936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.716936 (E_RNA) where: Base-Base interactions energy: -377.235 where: short stacking energy: -144.640 Base-Backbone interact. energy: -1.269 local terms energy: -135.212825 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -514.905492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.905492 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.219 local terms energy: -134.634495 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -42.218 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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -500.572812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.572812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.572812 (E_RNA) where: Base-Base interactions energy: -375.759 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.626 local terms energy: -124.187431 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -45.744 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -141.491260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.491260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.491260 (E_RNA) where: Base-Base interactions energy: -65.100 where: short stacking energy: -44.547 Base-Backbone interact. energy: -1.008 local terms energy: -75.383238 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -549.159376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.159376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159376 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.555 local terms energy: -151.538925 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -552.258919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.258919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258919 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.691 local terms energy: -144.934486 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.421 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -549.836363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.836363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836363 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.168 local terms energy: -158.122964 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -45.212 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -534.371226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.371226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371226 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.012 local terms energy: -148.890231 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -45.337 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -555.225174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225174 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -151.716 Base-Backbone interact. energy: -2.040 local terms energy: -155.506461 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -519.024578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.024578 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.013 local terms energy: -141.202726 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -42.724 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -520.371718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.371718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.371718 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.002 local terms energy: -150.058963 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.188 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -514.464582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.464582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.464582 (E_RNA) where: Base-Base interactions energy: -366.855 where: short stacking energy: -141.847 Base-Backbone interact. energy: -1.187 local terms energy: -146.421737 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.082 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -507.269529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.269529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.269529 (E_RNA) where: Base-Base interactions energy: -375.597 where: short stacking energy: -144.510 Base-Backbone interact. energy: 1.847 local terms energy: -133.519610 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.050 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: 397 Temperature: 1.350000 Total energy: -148.170323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.170323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.170323 (E_RNA) where: Base-Base interactions energy: -53.201 where: short stacking energy: -36.184 Base-Backbone interact. energy: -1.964 local terms energy: -93.004942 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -7.290 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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -558.673420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.673420 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -151.073 Base-Backbone interact. energy: -1.648 local terms energy: -156.720218 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -548.843320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843320 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.998 local terms energy: -149.866630 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -546.771118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.771118 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -153.205 Base-Backbone interact. energy: -1.415 local terms energy: -150.322043 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -540.604996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.604996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.604996 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -155.852 Base-Backbone interact. energy: -1.074 local terms energy: -143.093592 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -534.550237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.550237 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -147.602 Base-Backbone interact. energy: -0.080 local terms energy: -152.527743 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -517.579924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.579924 (E_RNA) where: Base-Base interactions energy: -375.771 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.103 local terms energy: -141.705375 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -496.585643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.585643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.585643 (E_RNA) where: Base-Base interactions energy: -367.445 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.072 local terms energy: -129.068510 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -509.872941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.872941 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.464 local terms energy: -128.857758 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -493.827972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.827972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.827972 (E_RNA) where: Base-Base interactions energy: -367.214 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.086 local terms energy: -126.528006 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -133.889410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.889410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.889410 (E_RNA) where: Base-Base interactions energy: -44.002 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.466 local terms energy: -89.421434 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -554.755732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755732 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -153.179 Base-Backbone interact. energy: -1.332 local terms energy: -154.807484 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -555.446929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.446929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.446929 (E_RNA) where: Base-Base interactions energy: -402.707 where: short stacking energy: -159.265 Base-Backbone interact. energy: -1.490 local terms energy: -151.250446 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -545.130498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130498 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.001 local terms energy: -150.865894 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -542.555993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.555993 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -151.681 Base-Backbone interact. energy: -1.294 local terms energy: -149.022176 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -46.923 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -519.986824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.986824 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.002 local terms energy: -146.203255 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -520.133723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.133723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.133723 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -144.591 Base-Backbone interact. energy: -2.343 local terms energy: -143.494172 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -43.532 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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -512.870134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.870134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.870134 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -144.212 Base-Backbone interact. energy: 0.675 local terms energy: -140.417603 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -43.664 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: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -500.471447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.471447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471447 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.335 local terms energy: -126.096718 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -39.798 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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -485.805350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.805350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.805350 (E_RNA) where: Base-Base interactions energy: -344.220 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.432 local terms energy: -141.154021 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -138.841658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.841658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.841658 (E_RNA) where: Base-Base interactions energy: -59.673 where: short stacking energy: -37.363 Base-Backbone interact. energy: 1.923 local terms energy: -81.091358 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -3.056 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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -552.586178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.586178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.586178 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -157.018 Base-Backbone interact. energy: -1.673 local terms energy: -157.613763 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -548.276099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276099 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.614 local terms energy: -155.383119 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -540.100054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.100054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.100054 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -151.469 Base-Backbone interact. energy: -1.399 local terms energy: -152.728192 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -524.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.777574 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.021 local terms energy: -130.742687 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -527.641124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641124 (E_RNA) where: Base-Base interactions energy: -378.727 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.004 local terms energy: -148.910380 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -44.223 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -540.911384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.911384 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.001 local terms energy: -158.167147 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -523.691012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.691012 (E_RNA) where: Base-Base interactions energy: -373.583 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.094 local terms energy: -150.013901 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.081 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -503.450688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.450688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450688 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -135.232 Base-Backbone interact. energy: -1.383 local terms energy: -140.780283 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -506.411867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.411867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.411867 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -139.605 Base-Backbone interact. energy: 1.246 local terms energy: -144.412822 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -142.849451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.849451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.849451 (E_RNA) where: Base-Base interactions energy: -52.926 where: short stacking energy: -50.038 Base-Backbone interact. energy: 1.760 local terms energy: -91.683804 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -556.958797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.958797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958797 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -154.786 Base-Backbone interact. energy: -1.914 local terms energy: -156.306110 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -561.492312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492312 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.864 local terms energy: -155.389476 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -543.796984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796984 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.059 local terms energy: -150.237435 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -537.524361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.524361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524361 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.791 local terms energy: -157.703681 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -526.895125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.895125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.895125 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.013 local terms energy: -146.814039 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -524.660639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660639 (E_RNA) where: Base-Base interactions energy: -379.717 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.011 local terms energy: -144.933493 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -518.528465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.528465 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -140.583 Base-Backbone interact. energy: -0.070 local terms energy: -144.685197 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -498.263990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.263990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.263990 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -138.571 Base-Backbone interact. energy: -0.027 local terms energy: -135.823701 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -502.651052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.651052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.651052 (E_RNA) where: Base-Base interactions energy: -373.915 where: short stacking energy: -144.293 Base-Backbone interact. energy: 0.100 local terms energy: -128.835880 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -149.079874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.079874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.079874 (E_RNA) where: Base-Base interactions energy: -76.360 where: short stacking energy: -38.310 Base-Backbone interact. energy: 0.791 local terms energy: -73.510684 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -557.760950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760950 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -156.186 Base-Backbone interact. energy: -2.016 local terms energy: -154.130878 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.803 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -546.891918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.891918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.891918 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -150.901 Base-Backbone interact. energy: -1.560 local terms energy: -154.613833 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -538.125615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.125615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.125615 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.004 local terms energy: -149.202890 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -545.956323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.956323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956323 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -159.571 Base-Backbone interact. energy: -1.774 local terms energy: -157.013591 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -529.694638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.694638 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.012 local terms energy: -142.637801 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -43.023 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -518.572123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.572123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572123 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -147.408 Base-Backbone interact. energy: 0.326 local terms energy: -134.040727 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -507.442618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.442618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.442618 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -149.780 Base-Backbone interact. energy: -1.340 local terms energy: -132.122235 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -502.792250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.792250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.792250 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.244 local terms energy: -129.570729 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -46.521 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -501.081955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.081955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.081955 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.954 local terms energy: -130.445022 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -127.825203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.825203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.825203 (E_RNA) where: Base-Base interactions energy: -49.198 where: short stacking energy: -26.063 Base-Backbone interact. energy: -0.891 local terms energy: -77.736412 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: 1.220 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -552.637614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.637614 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.266 local terms energy: -153.907744 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -553.404440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.404440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404440 (E_RNA) where: Base-Base interactions energy: -394.976 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.681 local terms energy: -157.747704 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.503 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -547.952489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.952489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.952489 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -153.076 Base-Backbone interact. energy: 0.310 local terms energy: -150.902586 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -537.962865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.962865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962865 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.003 local terms energy: -149.074717 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -532.160180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.160180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.160180 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.344 local terms energy: -151.440086 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -519.393173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.393173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.393173 (E_RNA) where: Base-Base interactions energy: -387.622 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.005 local terms energy: -131.765770 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -44.000 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -513.667251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.667251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.667251 (E_RNA) where: Base-Base interactions energy: -377.514 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.522 local terms energy: -135.631535 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -507.854873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.854873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854873 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -145.289 Base-Backbone interact. energy: 1.881 local terms energy: -132.033422 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -47.321 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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -508.917466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.917466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917466 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.134 local terms energy: -133.255842 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -131.180965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.180965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.180965 (E_RNA) where: Base-Base interactions energy: -46.929 where: short stacking energy: -21.047 Base-Backbone interact. energy: -0.327 local terms energy: -83.924530 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -552.396481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.396481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396481 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -154.311 Base-Backbone interact. energy: -2.095 local terms energy: -146.009989 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -46.877 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -548.838204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.838204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838204 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -153.151 Base-Backbone interact. energy: -1.363 local terms energy: -157.346019 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -534.392386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.392386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.392386 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.272 local terms energy: -150.286563 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -534.747972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.747972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.747972 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -144.676 Base-Backbone interact. energy: -1.551 local terms energy: -141.293681 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -525.798353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.798353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.798353 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.048 local terms energy: -139.059188 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -44.259 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -526.808550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.808550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.808550 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.292 local terms energy: -142.551618 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -519.770687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.770687 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.779 local terms energy: -142.234784 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -43.136 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: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -508.756198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.756198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.756198 (E_RNA) where: Base-Base interactions energy: -369.299 where: short stacking energy: -140.923 Base-Backbone interact. energy: 0.123 local terms energy: -139.580048 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -497.333853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.333853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.333853 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -142.789 Base-Backbone interact. energy: -1.966 local terms energy: -125.574673 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -122.897218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.897218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.897218 (E_RNA) where: Base-Base interactions energy: -41.291 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.308 local terms energy: -81.298382 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -3.016 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -553.074262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.074262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074262 (E_RNA) where: Base-Base interactions energy: -400.985 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.991 local terms energy: -151.099183 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -45.705 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -557.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.888922 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -154.513 Base-Backbone interact. energy: -1.420 local terms energy: -160.413742 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -541.494213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.494213 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.231 local terms energy: -154.380167 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -46.984 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -540.569758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.569758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.569758 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.003 local terms energy: -152.355656 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -44.247 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: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -530.264410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.264410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264410 (E_RNA) where: Base-Base interactions energy: -380.784 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.415 local terms energy: -149.064676 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -524.183494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.183494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183494 (E_RNA) where: Base-Base interactions energy: -388.803 where: short stacking energy: -155.209 Base-Backbone interact. energy: -1.050 local terms energy: -134.329976 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -510.688315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.688315 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.058 local terms energy: -138.425027 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -509.576269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.576269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.576269 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -139.922 Base-Backbone interact. energy: -1.040 local terms energy: -145.591055 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -513.926411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.926411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.926411 (E_RNA) where: Base-Base interactions energy: -369.296 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.186 local terms energy: -144.444895 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -40.991 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: 405 Temperature: 1.350000 Total energy: -118.752764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.752764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.752764 (E_RNA) where: Base-Base interactions energy: -45.066 where: short stacking energy: -17.066 Base-Backbone interact. energy: -0.689 local terms energy: -72.997865 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -556.409780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.409780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.409780 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.001 local terms energy: -160.645302 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -44.239 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -550.499778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.499778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.499778 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -151.768 Base-Backbone interact. energy: -1.102 local terms energy: -154.248634 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -548.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812250 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.396 local terms energy: -156.739944 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -46.026 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -540.181939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.181939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181939 (E_RNA) where: Base-Base interactions energy: -381.664 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.538 local terms energy: -157.979151 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -46.557 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -527.474274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.474274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.474274 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.706 local terms energy: -141.752498 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -44.399 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -518.830921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.830921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.830921 (E_RNA) where: Base-Base interactions energy: -365.836 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.002 local terms energy: -152.992804 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -44.174 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -520.031190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.031190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.031190 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -138.260 Base-Backbone interact. energy: -0.545 local terms energy: -155.074126 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -518.727628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.727628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.727628 (E_RNA) where: Base-Base interactions energy: -377.033 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.307 local terms energy: -141.387551 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -45.943 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -501.273674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.273674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273674 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.003 local terms energy: -134.645975 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -43.420 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -124.974774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.974774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.974774 (E_RNA) where: Base-Base interactions energy: -45.927 where: short stacking energy: -36.421 Base-Backbone interact. energy: -0.680 local terms energy: -78.367285 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -2.576 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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -560.736667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736667 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -157.084 Base-Backbone interact. energy: -2.017 local terms energy: -153.057060 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -552.059977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.059977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059977 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.969 local terms energy: -152.897764 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -46.809 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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -552.281056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281056 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.209 local terms energy: -148.245147 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -538.491776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491776 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.281 local terms energy: -144.930219 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -530.396987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.396987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.396987 (E_RNA) where: Base-Base interactions energy: -382.589 where: short stacking energy: -146.270 Base-Backbone interact. energy: -1.789 local terms energy: -146.019404 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -44.583 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -522.450286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.450286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450286 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.513 local terms energy: -145.593218 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.089 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -511.501241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.501241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501241 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.035 local terms energy: -131.441085 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -45.173 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: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -505.270974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.270974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.270974 (E_RNA) where: Base-Base interactions energy: -371.048 where: short stacking energy: -142.324 Base-Backbone interact. energy: 4.500 local terms energy: -138.723193 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.463 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -497.365524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.365524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.365524 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -143.247 Base-Backbone interact. energy: -1.150 local terms energy: -129.808010 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -44.857 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: 407 Temperature: 1.350000 Total energy: -126.933491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.933491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.933491 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -37.756 Base-Backbone interact. energy: 0.462 local terms energy: -76.879402 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -561.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277598 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.172 local terms energy: -153.559956 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.463 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: 408 Temperature: 0.950000 Total energy: -549.587632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.587632 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -149.169 Base-Backbone interact. energy: -1.354 local terms energy: -153.639162 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -538.640031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.640031 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -150.129 Base-Backbone interact. energy: -1.584 local terms energy: -146.059345 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -543.060491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060491 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -151.897 Base-Backbone interact. energy: 0.344 local terms energy: -151.509621 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -534.811485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.811485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.811485 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.001 local terms energy: -151.138698 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -520.041582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.041582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.041582 (E_RNA) where: Base-Base interactions energy: -381.533 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.224 local terms energy: -138.283789 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -510.895032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.895032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895032 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.925 local terms energy: -133.646511 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -481.826131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.826131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.826131 (E_RNA) where: Base-Base interactions energy: -351.917 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.012 local terms energy: -129.897220 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -499.107862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107862 (E_RNA) where: Base-Base interactions energy: -367.726 where: short stacking energy: -137.536 Base-Backbone interact. energy: -1.270 local terms energy: -130.111259 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -123.274990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.274990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.274990 (E_RNA) where: Base-Base interactions energy: -45.023 where: short stacking energy: -44.392 Base-Backbone interact. energy: -0.301 local terms energy: -77.951281 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -17.582 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -562.626834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626834 (E_RNA) where: Base-Base interactions energy: -396.764 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.806 local terms energy: -165.056412 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -554.030288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030288 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.139 local terms energy: -152.727853 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -538.740664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740664 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.121 local terms energy: -142.165854 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -540.519749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.519749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.519749 (E_RNA) where: Base-Base interactions energy: -382.794 where: short stacking energy: -152.247 Base-Backbone interact. energy: -1.342 local terms energy: -156.383775 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.895 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: 409 Temperature: 1.100000 Total energy: -530.199632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.199632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.199632 (E_RNA) where: Base-Base interactions energy: -387.766 where: short stacking energy: -149.407 Base-Backbone interact. energy: -1.159 local terms energy: -141.274647 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -523.362584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.362584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.362584 (E_RNA) where: Base-Base interactions energy: -376.657 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.304 local terms energy: -146.400723 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -513.257095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.257095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.257095 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.003 local terms energy: -144.782173 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -501.495772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.495772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.495772 (E_RNA) where: Base-Base interactions energy: -383.170 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.092 local terms energy: -118.233141 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -461.799812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.799812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.799812 (E_RNA) where: Base-Base interactions energy: -334.006 where: short stacking energy: -124.640 Base-Backbone interact. energy: -0.386 local terms energy: -127.408194 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -149.311030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.311030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.311030 (E_RNA) where: Base-Base interactions energy: -74.169 where: short stacking energy: -42.892 Base-Backbone interact. energy: -1.331 local terms energy: -73.811180 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: 6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -548.810205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.810205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810205 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -153.446 Base-Backbone interact. energy: -1.947 local terms energy: -152.459205 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.517 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -552.786196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.786196 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -155.393 Base-Backbone interact. energy: -2.636 local terms energy: -152.213232 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -547.879411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.879411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879411 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.678 local terms energy: -151.009536 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -546.630038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630038 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.569 local terms energy: -153.667835 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.955 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -526.417984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.417984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.417984 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.007 local terms energy: -149.795978 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -43.665 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: 410 Temperature: 1.150000 Total energy: -521.920678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.920678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.920678 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.937 local terms energy: -143.247808 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -521.004079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.004079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.004079 (E_RNA) where: Base-Base interactions energy: -381.310 where: short stacking energy: -145.163 Base-Backbone interact. energy: -1.084 local terms energy: -138.610098 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -500.381577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.381577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.381577 (E_RNA) where: Base-Base interactions energy: -350.015 where: short stacking energy: -132.892 Base-Backbone interact. energy: 1.758 local terms energy: -152.124605 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -500.299072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299072 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.385 local terms energy: -143.251808 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -44.603 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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -138.395321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.395321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.395321 (E_RNA) where: Base-Base interactions energy: -73.958 where: short stacking energy: -38.174 Base-Backbone interact. energy: -0.475 local terms energy: -63.962157 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: 9.239 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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -546.247596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.247596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247596 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.258 local terms energy: -152.385701 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -553.959232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959232 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -155.939 Base-Backbone interact. energy: -1.751 local terms energy: -155.847076 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -47.927 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -546.570259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.570259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570259 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.452 local terms energy: -149.180162 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -541.483982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.483982 (E_RNA) where: Base-Base interactions energy: -385.595 where: short stacking energy: -152.304 Base-Backbone interact. energy: -1.761 local terms energy: -154.128277 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -46.289 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -526.734665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.734665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.734665 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.127 local terms energy: -141.401013 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -528.431375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.431375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.431375 (E_RNA) where: Base-Base interactions energy: -382.586 where: short stacking energy: -156.016 Base-Backbone interact. energy: 0.637 local terms energy: -146.482332 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -517.918904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.918904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918904 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -141.934 Base-Backbone interact. energy: -1.228 local terms energy: -144.512436 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -43.365 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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -519.159106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159106 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.193 local terms energy: -147.259750 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -503.962375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.962375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.962375 (E_RNA) where: Base-Base interactions energy: -371.462 where: short stacking energy: -141.915 Base-Backbone interact. energy: -1.821 local terms energy: -130.679799 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -43.890 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -128.039920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.039920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.039920 (E_RNA) where: Base-Base interactions energy: -44.009 where: short stacking energy: -36.175 Base-Backbone interact. energy: 0.203 local terms energy: -84.233474 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -550.921754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.921754 (E_RNA) where: Base-Base interactions energy: -392.400 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.754 local terms energy: -157.767948 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -548.931945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.931945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.931945 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -153.906 Base-Backbone interact. energy: -1.100 local terms energy: -157.671072 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -542.269105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.269105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.269105 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -148.559 Base-Backbone interact. energy: -1.353 local terms energy: -160.553752 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -529.831416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.831416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.831416 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -153.427 Base-Backbone interact. energy: 0.518 local terms energy: -144.929007 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -47.741 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -532.351817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351817 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -157.008 Base-Backbone interact. energy: 0.070 local terms energy: -140.251651 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -524.470757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.470757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470757 (E_RNA) where: Base-Base interactions energy: -383.932 where: short stacking energy: -149.068 Base-Backbone interact. energy: -1.370 local terms energy: -139.169554 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -508.985200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.985200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.985200 (E_RNA) where: Base-Base interactions energy: -363.326 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.115 local terms energy: -145.544312 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -45.261 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -520.398957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.398957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.398957 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.001 local terms energy: -140.393979 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -46.069 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: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -510.808216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.808216 (E_RNA) where: Base-Base interactions energy: -376.579 where: short stacking energy: -146.059 Base-Backbone interact. energy: 4.218 local terms energy: -138.447228 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -42.898 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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -130.260503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.260503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.260503 (E_RNA) where: Base-Base interactions energy: -53.502 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.455 local terms energy: -76.303553 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -17.904 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: 413 Temperature: 0.900000 Total energy: -555.160487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.160487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160487 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.976 local terms energy: -154.586284 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -549.390270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.390270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.390270 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -154.872 Base-Backbone interact. energy: -1.564 local terms energy: -148.904497 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -539.105500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.105500 (E_RNA) where: Base-Base interactions energy: -392.412 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.006 local terms energy: -146.687570 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -533.943088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943088 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.056 local terms energy: -140.525241 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -44.989 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -529.501436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.501436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.501436 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.336 local terms energy: -150.507064 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -47.168 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -515.051715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.051715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.051715 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -141.649 Base-Backbone interact. energy: -1.198 local terms energy: -140.740839 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -512.315796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315796 (E_RNA) where: Base-Base interactions energy: -379.668 where: short stacking energy: -145.601 Base-Backbone interact. energy: -0.031 local terms energy: -132.617227 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -41.968 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: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -511.699451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699451 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -147.043 Base-Backbone interact. energy: -1.611 local terms energy: -131.342941 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -46.177 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -492.494916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.494916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494916 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.928 local terms energy: -130.719296 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -44.228 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: 413 Temperature: 1.350000 Total energy: -155.882363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.882363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.882363 (E_RNA) where: Base-Base interactions energy: -76.663 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.277 local terms energy: -78.942892 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -6.051 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -551.785268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.785268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785268 (E_RNA) where: Base-Base interactions energy: -396.198 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.625 local terms energy: -154.962340 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -46.561 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -550.758424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.758424 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.487 local terms energy: -156.301923 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -549.046362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.046362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.046362 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.001 local terms energy: -158.309089 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -529.182411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.182411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182411 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.979 local terms energy: -133.229886 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -45.711 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -535.197261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197261 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.072 local terms energy: -140.528143 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -45.542 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -523.375177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.375177 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -144.174 Base-Backbone interact. energy: -1.029 local terms energy: -148.119755 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -43.889 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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -511.499766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.499766 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.078 local terms energy: -142.737141 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -510.249855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.249855 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -147.849 Base-Backbone interact. energy: 0.503 local terms energy: -132.641034 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -44.710 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: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -491.026435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.026435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.026435 (E_RNA) where: Base-Base interactions energy: -357.309 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.366 local terms energy: -133.351475 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -131.587483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.587483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.587483 (E_RNA) where: Base-Base interactions energy: -49.765 where: short stacking energy: -33.099 Base-Backbone interact. energy: 0.961 local terms energy: -82.783360 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: 3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -552.727491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.727491 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.012 local terms energy: -147.751805 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -548.406622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406622 (E_RNA) where: Base-Base interactions energy: -397.036 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.994 local terms energy: -150.376486 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -549.779585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.779585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.779585 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -153.343 Base-Backbone interact. energy: -1.387 local terms energy: -148.790736 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.671 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -531.516958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.516958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.516958 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -146.293 Base-Backbone interact. energy: -1.544 local terms energy: -150.227096 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -46.554 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: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -530.705453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.705453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.705453 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.017 local terms energy: -143.492616 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -518.369406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.369406 (E_RNA) where: Base-Base interactions energy: -379.769 where: short stacking energy: -147.045 Base-Backbone interact. energy: -1.555 local terms energy: -137.045543 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -518.396283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.396283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396283 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -147.928 Base-Backbone interact. energy: -1.396 local terms energy: -140.656230 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -47.859 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -505.266449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.266449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266449 (E_RNA) where: Base-Base interactions energy: -362.362 where: short stacking energy: -145.655 Base-Backbone interact. energy: -1.075 local terms energy: -141.829160 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -511.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.214212 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.125 local terms energy: -134.578040 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -45.689 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -131.163851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.163851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.163851 (E_RNA) where: Base-Base interactions energy: -42.379 where: short stacking energy: -38.312 Base-Backbone interact. energy: -0.332 local terms energy: -88.453153 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -21.690 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -551.769372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769372 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -160.286 Base-Backbone interact. energy: -1.791 local terms energy: -151.900392 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -545.030694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.030694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.030694 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -151.511 Base-Backbone interact. energy: -1.589 local terms energy: -150.013434 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -44.826 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -544.839755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.839755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839755 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -151.169 Base-Backbone interact. energy: -1.263 local terms energy: -146.567290 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.128 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: 416 Temperature: 1.050000 Total energy: -527.607051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.607051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.607051 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.338 local terms energy: -150.495634 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -40.974 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: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -532.482812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.482812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.482812 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.123 local terms energy: -143.971837 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -522.064642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064642 (E_RNA) where: Base-Base interactions energy: -381.810 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.263 local terms energy: -139.992320 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -511.806073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.806073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.806073 (E_RNA) where: Base-Base interactions energy: -364.430 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.253 local terms energy: -147.123209 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -509.869580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.869580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.869580 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.401 local terms energy: -128.024841 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -485.851776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.851776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.851776 (E_RNA) where: Base-Base interactions energy: -357.554 where: short stacking energy: -135.056 Base-Backbone interact. energy: -1.550 local terms energy: -126.747957 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -41.715 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -132.039801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.039801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.039801 (E_RNA) where: Base-Base interactions energy: -47.229 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.722 local terms energy: -84.089378 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -8.494 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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -555.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.647425 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.316 local terms energy: -155.809153 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.839 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: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -555.285166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285166 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -153.942 Base-Backbone interact. energy: -1.816 local terms energy: -160.800515 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -542.392659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.392659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392659 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.001 local terms energy: -157.125546 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -45.574 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -540.671167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.671167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671167 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.596 local terms energy: -150.294901 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -521.222232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.222232 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.978 local terms energy: -143.335946 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -531.339626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.339626 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.761 local terms energy: -141.542706 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -529.070323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.070323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070323 (E_RNA) where: Base-Base interactions energy: -380.120 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.700 local terms energy: -148.250466 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -511.326891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.326891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326891 (E_RNA) where: Base-Base interactions energy: -368.010 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.814 local terms energy: -142.502884 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -46.470 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: 417 Temperature: 1.300000 Total energy: -499.068169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.068169 (E_RNA) where: Base-Base interactions energy: -364.928 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.231 local terms energy: -133.909457 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -44.120 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -120.017776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.017776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.017776 (E_RNA) where: Base-Base interactions energy: -42.683 where: short stacking energy: -39.780 Base-Backbone interact. energy: 0.763 local terms energy: -78.097693 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 1.657 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -547.132127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.132127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132127 (E_RNA) where: Base-Base interactions energy: -392.371 where: short stacking energy: -150.089 Base-Backbone interact. energy: -1.632 local terms energy: -153.129505 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -545.128723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.128723 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.880 local terms energy: -156.474850 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -545.862440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.862440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862440 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -159.196 Base-Backbone interact. energy: 0.378 local terms energy: -142.075069 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -533.774404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.774404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.774404 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.003 local terms energy: -146.307743 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.827 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -535.301295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.301295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.301295 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -139.442 Base-Backbone interact. energy: -1.368 local terms energy: -151.487744 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -528.556310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556310 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.584 local terms energy: -144.058977 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -495.128721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.128721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.128721 (E_RNA) where: Base-Base interactions energy: -351.358 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.541 local terms energy: -143.229759 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -506.630261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.630261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.630261 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.279 local terms energy: -134.771214 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -46.118 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -498.959828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.959828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959828 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.105 local terms energy: -131.106418 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -43.999 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -126.215988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.215988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.215988 (E_RNA) where: Base-Base interactions energy: -48.579 where: short stacking energy: -42.398 Base-Backbone interact. energy: -0.183 local terms energy: -77.453921 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: 3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -553.058006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058006 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -154.844 Base-Backbone interact. energy: -1.031 local terms energy: -151.022800 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -46.492 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: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -541.714954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.714954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.714954 (E_RNA) where: Base-Base interactions energy: -388.041 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.762 local terms energy: -152.912223 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.429 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -541.330651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.330651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.330651 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.254 local terms energy: -142.307378 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -533.532599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.532599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.532599 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.983 local terms energy: -145.049297 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -45.906 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -533.640244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640244 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.703 local terms energy: -143.270757 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -44.451 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -517.058557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.058557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.058557 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.930 local terms energy: -142.927900 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -517.295040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.295040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.295040 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -145.395 Base-Backbone interact. energy: -1.185 local terms energy: -148.725186 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -43.094 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -505.247652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.247652 (E_RNA) where: Base-Base interactions energy: -377.225 where: short stacking energy: -142.948 Base-Backbone interact. energy: -1.139 local terms energy: -126.883563 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -510.536166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.536166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536166 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.006 local terms energy: -138.795861 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -136.284974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.284974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.284974 (E_RNA) where: Base-Base interactions energy: -54.106 where: short stacking energy: -34.125 Base-Backbone interact. energy: -1.702 local terms energy: -80.476503 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -2.401 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -557.220269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220269 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -152.883 Base-Backbone interact. energy: -2.203 local terms energy: -159.267826 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -47.890 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -553.953668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953668 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.281 local terms energy: -161.118351 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -43.715 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -540.120055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.120055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.120055 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.127 local terms energy: -147.631556 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -536.888066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.888066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888066 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.592 local terms energy: -148.661951 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -45.412 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: 420 Temperature: 1.100000 Total energy: -531.313039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.313039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.313039 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.172 local terms energy: -151.291227 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -531.933023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.933023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933023 (E_RNA) where: Base-Base interactions energy: -380.436 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.936 local terms energy: -150.560880 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -46.514 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -522.371094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.371094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371094 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -142.308 Base-Backbone interact. energy: -1.276 local terms energy: -149.003605 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -520.661194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.661194 (E_RNA) where: Base-Base interactions energy: -374.337 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.627 local terms energy: -145.697196 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -504.334845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.334845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334845 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.074 local terms energy: -141.833893 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -140.707152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.707152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.707152 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.050 local terms energy: -94.888044 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -13.672 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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -559.281069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.281069 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.929 local terms energy: -161.915164 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.834 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -547.703813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703813 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -152.595 Base-Backbone interact. energy: -1.513 local terms energy: -157.327196 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -46.617 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -541.894193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894193 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -154.405 Base-Backbone interact. energy: -2.092 local terms energy: -152.013943 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.159 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: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -544.473985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.473985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.473985 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -147.778 Base-Backbone interact. energy: -2.132 local terms energy: -151.914994 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -536.762321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.762321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762321 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -150.783 Base-Backbone interact. energy: -1.583 local terms energy: -150.629344 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -520.008930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.008930 (E_RNA) where: Base-Base interactions energy: -371.208 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.026 local terms energy: -148.774732 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -44.055 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -520.342173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342173 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.324 local terms energy: -130.620365 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -504.531129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.531129 (E_RNA) where: Base-Base interactions energy: -355.524 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.670 local terms energy: -148.337529 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -503.730761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.730761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730761 (E_RNA) where: Base-Base interactions energy: -367.700 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.148 local terms energy: -136.179328 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -41.389 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -120.461881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.461881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.461881 (E_RNA) where: Base-Base interactions energy: -34.972 where: short stacking energy: -34.857 Base-Backbone interact. energy: -0.424 local terms energy: -85.065211 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: 3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -563.543323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543323 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -161.122 Base-Backbone interact. energy: -1.535 local terms energy: -159.315432 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -48.253 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -548.288715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.288715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.288715 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.343 local terms energy: -157.328836 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -549.960405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960405 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.006 local terms energy: -157.761626 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -531.001687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.001687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001687 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.693 local terms energy: -150.486164 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -528.112781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.112781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.112781 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -153.248 Base-Backbone interact. energy: 0.499 local terms energy: -139.100309 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -43.602 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -523.746071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.746071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.746071 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.591 local terms energy: -142.787694 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -505.888824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.888824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.888824 (E_RNA) where: Base-Base interactions energy: -359.959 where: short stacking energy: -139.164 Base-Backbone interact. energy: -0.010 local terms energy: -145.919274 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -505.605730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.605730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.605730 (E_RNA) where: Base-Base interactions energy: -365.451 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.479 local terms energy: -139.675274 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -495.987092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.987092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.987092 (E_RNA) where: Base-Base interactions energy: -366.519 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.789 local terms energy: -128.678142 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -40.553 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -122.158905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.158905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.158905 (E_RNA) where: Base-Base interactions energy: -41.025 where: short stacking energy: -40.659 Base-Backbone interact. energy: -0.255 local terms energy: -80.879040 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -13.595 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: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -566.428763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.428763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428763 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -156.242 Base-Backbone interact. energy: -1.634 local terms energy: -161.735751 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -548.363844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.363844 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.005 local terms energy: -148.260497 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -46.872 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: 423 Temperature: 1.000000 Total energy: -543.718121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718121 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -147.667 Base-Backbone interact. energy: -1.777 local terms energy: -149.634764 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -46.797 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -536.105090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.105090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105090 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -151.308 Base-Backbone interact. energy: -1.620 local terms energy: -149.498098 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -523.659625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.659625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.659625 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.243 local terms energy: -150.742400 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -528.954440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954440 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -147.573 Base-Backbone interact. energy: -1.347 local terms energy: -144.769864 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -45.329 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -512.234029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.234029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.234029 (E_RNA) where: Base-Base interactions energy: -376.596 where: short stacking energy: -143.765 Base-Backbone interact. energy: -1.081 local terms energy: -134.557147 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -45.030 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -513.265428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.265428 (E_RNA) where: Base-Base interactions energy: -364.978 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.892 local terms energy: -147.395107 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -500.595554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.595554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.595554 (E_RNA) where: Base-Base interactions energy: -360.899 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.331 local terms energy: -139.365148 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -40.941 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -130.721684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.721684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.721684 (E_RNA) where: Base-Base interactions energy: -42.231 where: short stacking energy: -42.007 Base-Backbone interact. energy: -0.754 local terms energy: -87.737334 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -13.588 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -552.800359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800359 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.445 local terms energy: -149.485628 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -546.920556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.920556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.920556 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -151.713 Base-Backbone interact. energy: -1.322 local terms energy: -148.933032 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.679 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -542.620840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.620840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620840 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.011 local terms energy: -153.437176 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -541.029100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.029100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.029100 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.454 local terms energy: -143.623078 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -537.644540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.644540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644540 (E_RNA) where: Base-Base interactions energy: -384.388 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.094 local terms energy: -153.163059 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -531.026708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.026708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.026708 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.556 local terms energy: -146.369890 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -523.726383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.726383 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.396 local terms energy: -135.354156 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -513.697608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.697608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.697608 (E_RNA) where: Base-Base interactions energy: -366.277 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.002 local terms energy: -147.419510 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -40.984 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -492.749204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.749204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.749204 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -144.083 Base-Backbone interact. energy: -1.088 local terms energy: -129.614081 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -156.644364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.644364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.644364 (E_RNA) where: Base-Base interactions energy: -74.278 where: short stacking energy: -65.843 Base-Backbone interact. energy: -0.889 local terms energy: -81.478120 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -557.528769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.528769 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.000 local terms energy: -155.821388 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -550.322724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.322724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.322724 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.325 local terms energy: -148.424998 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -545.699343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.699343 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -148.711 Base-Backbone interact. energy: -1.876 local terms energy: -159.318953 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -47.984 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -544.539442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.539442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539442 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.951 local terms energy: -157.181639 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -544.634991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634991 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.639 local terms energy: -150.760799 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -46.590 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -533.237701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237701 (E_RNA) where: Base-Base interactions energy: -382.677 where: short stacking energy: -152.667 Base-Backbone interact. energy: 0.011 local terms energy: -150.571460 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -530.764884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764884 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.978 local terms energy: -146.834618 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -518.454706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454706 (E_RNA) where: Base-Base interactions energy: -381.109 where: short stacking energy: -148.996 Base-Backbone interact. energy: -1.327 local terms energy: -136.019414 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -45.465 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -498.311186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.311186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.311186 (E_RNA) where: Base-Base interactions energy: -357.095 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.815 local terms energy: -140.401137 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -42.771 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: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -133.183454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.183454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.183454 (E_RNA) where: Base-Base interactions energy: -48.123 where: short stacking energy: -44.980 Base-Backbone interact. energy: 3.423 local terms energy: -88.483120 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -559.990105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.990105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990105 (E_RNA) where: Base-Base interactions energy: -403.350 where: short stacking energy: -157.941 Base-Backbone interact. energy: -1.173 local terms energy: -155.466537 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -556.173109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173109 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.943 local terms energy: -158.423387 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -44.535 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: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -535.065013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065013 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -156.041 Base-Backbone interact. energy: -1.733 local terms energy: -145.049791 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -44.853 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -538.914373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.914373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.914373 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.320 local terms energy: -144.647289 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.303 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -535.000262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.000262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.000262 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -154.265 Base-Backbone interact. energy: -1.820 local terms energy: -146.566260 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -522.552271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.552271 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.080 local terms energy: -150.765605 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -44.065 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: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -502.525773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.525773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525773 (E_RNA) where: Base-Base interactions energy: -363.781 where: short stacking energy: -143.991 Base-Backbone interact. energy: -1.252 local terms energy: -137.492096 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -508.059810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.059810 (E_RNA) where: Base-Base interactions energy: -375.667 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.494 local terms energy: -131.899082 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -492.905685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.905685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.905685 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -142.400 Base-Backbone interact. energy: -1.208 local terms energy: -131.075510 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -130.361900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.361900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.361900 (E_RNA) where: Base-Base interactions energy: -46.632 where: short stacking energy: -45.203 Base-Backbone interact. energy: -1.028 local terms energy: -82.701807 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -556.091798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.091798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091798 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -155.480 Base-Backbone interact. energy: 0.797 local terms energy: -160.695084 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -550.674919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674919 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -156.242 Base-Backbone interact. energy: -1.281 local terms energy: -150.432638 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -533.587672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587672 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -153.719 Base-Backbone interact. energy: 0.334 local terms energy: -145.122214 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.333 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -535.021464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.021464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.021464 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.010 local terms energy: -149.381328 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -45.675 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: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -528.039640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.039640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039640 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.100 local terms energy: -150.149648 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -520.429917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.429917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.429917 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -148.811 Base-Backbone interact. energy: 0.090 local terms energy: -138.377630 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -521.601834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.601834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.601834 (E_RNA) where: Base-Base interactions energy: -378.488 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.343 local terms energy: -142.771516 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -504.127080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.127080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.127080 (E_RNA) where: Base-Base interactions energy: -371.298 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.001 local terms energy: -132.828828 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -43.234 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: 427 Temperature: 1.300000 Total energy: -508.988821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988821 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.862 local terms energy: -138.955486 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.306 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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -135.144930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.144930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.144930 (E_RNA) where: Base-Base interactions energy: -55.756 where: short stacking energy: -44.903 Base-Backbone interact. energy: 1.787 local terms energy: -81.175923 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -560.171154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171154 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.205 local terms energy: -159.612563 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -546.773545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773545 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.687 local terms energy: -148.583896 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -545.922144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.922144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.922144 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -157.839 Base-Backbone interact. energy: -1.288 local terms energy: -146.180583 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -45.215 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: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -525.713543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.713543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.713543 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.624 local terms energy: -142.398527 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -528.677314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.677314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.677314 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.363 local terms energy: -148.616280 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -45.549 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: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -528.116589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.116589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.116589 (E_RNA) where: Base-Base interactions energy: -381.776 where: short stacking energy: -152.249 Base-Backbone interact. energy: 0.976 local terms energy: -147.317307 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -47.129 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -525.978148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.978148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.978148 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.007 local terms energy: -148.054018 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -507.200179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200179 (E_RNA) where: Base-Base interactions energy: -370.695 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.006 local terms energy: -136.499210 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -509.938097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.938097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938097 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.081 local terms energy: -136.554715 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -42.156 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -132.087454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.087454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.087454 (E_RNA) where: Base-Base interactions energy: -50.504 where: short stacking energy: -49.979 Base-Backbone interact. energy: -0.030 local terms energy: -81.553946 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -7.472 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -553.905242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905242 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -153.330 Base-Backbone interact. energy: -1.229 local terms energy: -155.394346 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.295 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -544.458744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458744 (E_RNA) where: Base-Base interactions energy: -392.280 where: short stacking energy: -152.118 Base-Backbone interact. energy: -1.650 local terms energy: -150.529127 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -544.576448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.576448 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.370 local terms energy: -152.472542 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -532.949705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.949705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949705 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.771 local terms energy: -149.027488 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -47.889 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -527.970425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970425 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.017 local terms energy: -144.888237 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -46.801 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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -517.099229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.099229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.099229 (E_RNA) where: Base-Base interactions energy: -366.393 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.005 local terms energy: -150.700609 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -506.514784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.514784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.514784 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.653 local terms energy: -132.924013 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -46.957 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -509.897258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.897258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897258 (E_RNA) where: Base-Base interactions energy: -372.015 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.089 local terms energy: -137.793244 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -45.948 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -501.803393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.803393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.803393 (E_RNA) where: Base-Base interactions energy: -357.590 where: short stacking energy: -131.486 Base-Backbone interact. energy: -0.050 local terms energy: -144.163364 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -143.307248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.307248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.307248 (E_RNA) where: Base-Base interactions energy: -59.274 where: short stacking energy: -55.644 Base-Backbone interact. energy: -1.308 local terms energy: -82.725687 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -548.928470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928470 (E_RNA) where: Base-Base interactions energy: -385.411 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.658 local terms energy: -162.858916 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.767 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -556.706018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706018 (E_RNA) where: Base-Base interactions energy: -401.605 where: short stacking energy: -157.020 Base-Backbone interact. energy: -2.286 local terms energy: -152.815709 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.982 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -541.715108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.715108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.715108 (E_RNA) where: Base-Base interactions energy: -389.496 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.372 local terms energy: -151.846830 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -45.824 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -539.867506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.867506 (E_RNA) where: Base-Base interactions energy: -376.828 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.315 local terms energy: -162.723844 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -532.729854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.729854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.729854 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.001 local terms energy: -150.064246 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -522.199578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.199578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.199578 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.253 local terms energy: -144.823953 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -514.750071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.750071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.750071 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -147.201 Base-Backbone interact. energy: 0.210 local terms energy: -141.259404 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -497.979001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.979001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.979001 (E_RNA) where: Base-Base interactions energy: -365.836 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.316 local terms energy: -131.827002 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -502.288474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.288474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.288474 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.448 local terms energy: -137.569147 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -136.009860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.009860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.009860 (E_RNA) where: Base-Base interactions energy: -36.098 where: short stacking energy: -30.317 Base-Backbone interact. energy: -0.280 local terms energy: -99.632588 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -549.934341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934341 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.060 local terms energy: -156.005458 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -556.921633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.921633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.921633 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.487 local terms energy: -159.867826 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.823 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -536.526010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526010 (E_RNA) where: Base-Base interactions energy: -387.516 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.880 local terms energy: -148.130197 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -537.779070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.779070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.779070 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.444 local terms energy: -147.498730 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -47.125 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -518.562000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.562000 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.228 local terms energy: -134.960471 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -44.375 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: 431 Temperature: 1.150000 Total energy: -523.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.111600 (E_RNA) where: Base-Base interactions energy: -370.701 where: short stacking energy: -147.257 Base-Backbone interact. energy: -2.124 local terms energy: -150.286156 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -512.025072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.025072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.025072 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.023 local terms energy: -131.991485 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -505.664298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.664298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.664298 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -147.094 Base-Backbone interact. energy: -1.050 local terms energy: -134.144591 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -499.094743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.094743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.094743 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -141.967 Base-Backbone interact. energy: -1.429 local terms energy: -121.900430 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -128.366713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.366713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.366713 (E_RNA) where: Base-Base interactions energy: -51.587 where: short stacking energy: -43.727 Base-Backbone interact. energy: -0.522 local terms energy: -76.258049 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -553.453399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453399 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -153.300 Base-Backbone interact. energy: -2.204 local terms energy: -153.525576 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -552.910686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.910686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.910686 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -155.614 Base-Backbone interact. energy: -1.028 local terms energy: -160.089739 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.387 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -536.018111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.018111 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -148.161 Base-Backbone interact. energy: 0.816 local terms energy: -156.408820 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -44.484 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: 432 Temperature: 1.050000 Total energy: -546.729181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.729181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.729181 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.009 local terms energy: -145.108548 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -531.246120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.246120 (E_RNA) where: Base-Base interactions energy: -380.828 where: short stacking energy: -148.351 Base-Backbone interact. energy: -0.001 local terms energy: -150.417094 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -46.838 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -518.411427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.411427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.411427 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -141.966 Base-Backbone interact. energy: 4.016 local terms energy: -146.469527 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -510.486429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.486429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.486429 (E_RNA) where: Base-Base interactions energy: -362.904 where: short stacking energy: -136.720 Base-Backbone interact. energy: -1.447 local terms energy: -146.136268 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -499.241284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.241284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.241284 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -138.877 Base-Backbone interact. energy: -1.355 local terms energy: -130.362089 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -40.561 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -498.668382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.668382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.668382 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.289 local terms energy: -142.179592 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -115.792101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.792101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.792101 (E_RNA) where: Base-Base interactions energy: -31.886 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.337 local terms energy: -83.569410 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -553.097948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.097948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.097948 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -154.772 Base-Backbone interact. energy: -1.122 local terms energy: -152.355785 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.011 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: 433 Temperature: 0.950000 Total energy: -560.347744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347744 (E_RNA) where: Base-Base interactions energy: -401.031 where: short stacking energy: -158.361 Base-Backbone interact. energy: -1.894 local terms energy: -157.423077 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -47.995 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -543.860124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.860124 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.314 local terms energy: -150.718596 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -47.862 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: 433 Temperature: 1.050000 Total energy: -537.886176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886176 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.327 local terms energy: -145.606972 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -44.904 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -532.426034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.426034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.426034 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -139.761 Base-Backbone interact. energy: -1.863 local terms energy: -152.380697 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -44.667 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -525.203882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.203882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.203882 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.004 local terms energy: -137.174875 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -42.992 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -507.938613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.938613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.938613 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.985 local terms energy: -134.555953 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -509.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.241981 (E_RNA) where: Base-Base interactions energy: -366.124 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.001 local terms energy: -143.117106 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -43.109 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -507.536727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.536727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.536727 (E_RNA) where: Base-Base interactions energy: -370.529 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.394 local terms energy: -136.613256 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -122.698682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.698682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.698682 (E_RNA) where: Base-Base interactions energy: -34.856 where: short stacking energy: -26.572 Base-Backbone interact. energy: -0.367 local terms energy: -87.476273 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -6.672 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -557.090037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.090037 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.003 local terms energy: -151.640084 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.291 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -551.138969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.138969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.138969 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.973 local terms energy: -153.394251 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -553.946108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.946108 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.918 local terms energy: -147.862306 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -538.616009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.616009 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -153.242 Base-Backbone interact. energy: -1.098 local terms energy: -150.153067 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -42.080 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -523.011764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.011764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011764 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.820 local terms energy: -142.805587 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -519.753348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.753348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.753348 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.000 local terms energy: -148.841876 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -512.831056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.831056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.831056 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -138.709 Base-Backbone interact. energy: -1.404 local terms energy: -140.543593 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -42.206 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -515.248584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.248584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248584 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.001 local terms energy: -136.547002 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -518.222914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.222914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.222914 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -149.292 Base-Backbone interact. energy: -1.253 local terms energy: -132.001042 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -137.473322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.473322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.473322 (E_RNA) where: Base-Base interactions energy: -69.420 where: short stacking energy: -49.791 Base-Backbone interact. energy: -0.613 local terms energy: -67.440207 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -12.032 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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -552.925724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.925724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925724 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.360 local terms energy: -158.709271 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.179 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -557.779401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.779401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.779401 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.787 local terms energy: -157.407358 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -547.577881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577881 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.378 local terms energy: -159.831553 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -545.707000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.707000 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.800 local terms energy: -152.427787 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -530.361566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.361566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.361566 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -143.908 Base-Backbone interact. energy: -1.717 local terms energy: -151.681036 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -44.298 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: 435 Temperature: 1.150000 Total energy: -534.482344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.482344 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -150.955 Base-Backbone interact. energy: -1.238 local terms energy: -142.907525 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -509.344411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.344411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.344411 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -140.722 Base-Backbone interact. energy: 1.202 local terms energy: -141.114365 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -514.019722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.019722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019722 (E_RNA) where: Base-Base interactions energy: -370.661 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.725 local terms energy: -142.633635 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -501.058103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058103 (E_RNA) where: Base-Base interactions energy: -363.759 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.441 local terms energy: -136.858873 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -143.945520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.945520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.945520 (E_RNA) where: Base-Base interactions energy: -66.442 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.120 local terms energy: -77.383652 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: 1.601 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: 436 Temperature: 0.900000 Total energy: -563.164831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164831 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.004 local terms energy: -158.659944 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -49.147 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: 436 Temperature: 0.950000 Total energy: -552.808440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808440 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.782 local terms energy: -155.988189 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -538.692498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.692498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.692498 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -148.932 Base-Backbone interact. energy: -1.441 local terms energy: -148.355063 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.937 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: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -559.025634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025634 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -161.804 Base-Backbone interact. energy: 0.013 local terms energy: -150.850696 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -523.966285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.966285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966285 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.027 local terms energy: -148.518746 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -44.219 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -524.868714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.868714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.868714 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.918 local terms energy: -147.764898 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -45.667 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -528.187994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.187994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.187994 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.227 local terms energy: -149.770034 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -46.635 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -511.597929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.597929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.597929 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -143.512 Base-Backbone interact. energy: -0.949 local terms energy: -145.160447 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -482.933395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.933395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933395 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.370 local terms energy: -138.384950 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -126.070214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.070214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.070214 (E_RNA) where: Base-Base interactions energy: -52.769 where: short stacking energy: -52.769 Base-Backbone interact. energy: -0.415 local terms energy: -72.886719 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: 5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -557.059917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.059917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059917 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.708 local terms energy: -147.291527 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -547.522286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.522286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522286 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -155.955 Base-Backbone interact. energy: -2.352 local terms energy: -146.674676 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -536.304439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.304439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304439 (E_RNA) where: Base-Base interactions energy: -386.243 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.291 local terms energy: -149.770530 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -531.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532970 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.010 local terms energy: -147.033966 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -43.957 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -529.114525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.114525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.114525 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.403 local terms energy: -148.755036 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -47.517 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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -525.524256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.524256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.524256 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -152.753 Base-Backbone interact. energy: -1.495 local terms energy: -145.737644 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -521.234301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.234301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234301 (E_RNA) where: Base-Base interactions energy: -381.602 where: short stacking energy: -146.959 Base-Backbone interact. energy: -1.050 local terms energy: -138.582165 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -44.745 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -478.761259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.761259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.761259 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -133.748 Base-Backbone interact. energy: -0.009 local terms energy: -132.121197 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -500.103509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.103509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.103509 (E_RNA) where: Base-Base interactions energy: -360.027 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.283 local terms energy: -139.793406 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -131.188601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.188601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.188601 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -34.760 Base-Backbone interact. energy: -0.753 local terms energy: -80.384118 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -558.401852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.401852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401852 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.625 local terms energy: -157.801019 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -45.511 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -554.325810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325810 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.329 local terms energy: -153.582391 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -542.786389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.786389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786389 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.011 local terms energy: -148.555706 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -44.308 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -538.795635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795635 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -153.104 Base-Backbone interact. energy: -1.589 local terms energy: -145.556166 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -44.750 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -528.260563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.260563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.260563 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -143.005 Base-Backbone interact. energy: -1.676 local terms energy: -145.325075 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -534.949492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.949492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949492 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -150.028 Base-Backbone interact. energy: -1.442 local terms energy: -146.818715 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -511.588870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.588870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588870 (E_RNA) where: Base-Base interactions energy: -366.757 where: short stacking energy: -141.942 Base-Backbone interact. energy: -1.459 local terms energy: -143.373021 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -43.217 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -510.776684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.776684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776684 (E_RNA) where: Base-Base interactions energy: -369.155 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.374 local terms energy: -141.247165 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -501.770307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.770307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.770307 (E_RNA) where: Base-Base interactions energy: -364.982 where: short stacking energy: -138.240 Base-Backbone interact. energy: -1.017 local terms energy: -135.771485 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -126.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.500237 (E_RNA) where: Base-Base interactions energy: -59.024 where: short stacking energy: -34.507 Base-Backbone interact. energy: 0.316 local terms energy: -67.792253 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: 9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -556.278336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278336 (E_RNA) where: Base-Base interactions energy: -394.336 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.005 local terms energy: -161.936628 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -540.602394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.602394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.602394 (E_RNA) where: Base-Base interactions energy: -391.459 where: short stacking energy: -153.041 Base-Backbone interact. energy: -1.316 local terms energy: -147.827233 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -536.298368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.298368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.298368 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -152.036 Base-Backbone interact. energy: 0.273 local terms energy: -148.212929 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -44.106 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -533.154739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.154739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.154739 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.725 local terms energy: -144.495935 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -530.599609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.599609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599609 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.009 local terms energy: -144.432389 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -43.569 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -520.885252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.885252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885252 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.653 local terms energy: -134.763484 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -43.302 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: 439 Temperature: 1.200000 Total energy: -508.644360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644360 (E_RNA) where: Base-Base interactions energy: -375.104 where: short stacking energy: -144.017 Base-Backbone interact. energy: -1.321 local terms energy: -132.219572 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -509.157911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.157911 (E_RNA) where: Base-Base interactions energy: -363.471 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.246 local terms energy: -145.441029 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -492.165212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.165212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.165212 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.248 local terms energy: -118.326788 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -133.052287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.052287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.052287 (E_RNA) where: Base-Base interactions energy: -66.579 where: short stacking energy: -36.334 Base-Backbone interact. energy: 2.417 local terms energy: -68.890389 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: 10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -552.300234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300234 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.890 local terms energy: -151.520948 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.220 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -547.512512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512512 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -150.730 Base-Backbone interact. energy: -1.651 local terms energy: -155.274839 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -47.804 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -542.750361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.750361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750361 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.450 local terms energy: -149.586958 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -545.133549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.133549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133549 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.801 local terms energy: -157.215527 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -528.020416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020416 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -153.054 Base-Backbone interact. energy: -1.296 local terms energy: -134.702998 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -530.274461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.274461 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.510 local terms energy: -148.907019 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -518.601922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601922 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.008 local terms energy: -143.928142 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -491.477585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.477585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.477585 (E_RNA) where: Base-Base interactions energy: -357.929 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.002 local terms energy: -133.546841 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -42.722 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -506.236580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.236580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.236580 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.489 local terms energy: -129.943129 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -122.079119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.079119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.079119 (E_RNA) where: Base-Base interactions energy: -54.422 where: short stacking energy: -28.790 Base-Backbone interact. energy: -0.626 local terms energy: -67.030787 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: 4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -556.249231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249231 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.775 local terms energy: -152.348027 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.897 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -548.110423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110423 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.914 local terms energy: -156.493771 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -548.115728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115728 (E_RNA) where: Base-Base interactions energy: -399.667 where: short stacking energy: -156.955 Base-Backbone interact. energy: -1.772 local terms energy: -146.676336 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -536.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584310 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.951 local terms energy: -144.221816 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -528.178165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178165 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.465 local terms energy: -137.653916 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -525.813144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.813144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.813144 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.393 local terms energy: -146.462522 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.197 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -507.389977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389977 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -147.396 Base-Backbone interact. energy: -1.299 local terms energy: -133.243047 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -517.393140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.393140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.393140 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -152.431 Base-Backbone interact. energy: -1.281 local terms energy: -138.759442 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -43.889 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -508.035528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.035528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.035528 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.575 local terms energy: -132.483133 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -128.007534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.007534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.007534 (E_RNA) where: Base-Base interactions energy: -42.169 where: short stacking energy: -35.258 Base-Backbone interact. energy: -1.333 local terms energy: -84.505430 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -556.083147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083147 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.668 local terms energy: -158.608360 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -553.014989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.014989 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.555 local terms energy: -151.914423 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -556.424626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.424626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.424626 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -157.072 Base-Backbone interact. energy: -2.284 local terms energy: -148.978569 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -537.141779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.141779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.141779 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.404 local terms energy: -150.017617 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -43.305 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -531.296125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296125 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -148.165 Base-Backbone interact. energy: -1.386 local terms energy: -144.403424 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.356 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -522.467563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467563 (E_RNA) where: Base-Base interactions energy: -380.306 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.448 local terms energy: -141.713100 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -517.257706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.257706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257706 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.829 local terms energy: -131.758455 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -519.578188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.578188 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -144.840 Base-Backbone interact. energy: 2.280 local terms energy: -146.623093 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -45.920 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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -509.001337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.001337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001337 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.732 local terms energy: -133.574024 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -133.486297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.486297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.486297 (E_RNA) where: Base-Base interactions energy: -58.235 where: short stacking energy: -46.058 Base-Backbone interact. energy: -0.777 local terms energy: -74.474828 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -555.142734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.142734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142734 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -158.435 Base-Backbone interact. energy: -1.032 local terms energy: -152.870724 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -47.139 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -541.509482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509482 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.298 local terms energy: -146.940236 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -44.643 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: 443 Temperature: 1.000000 Total energy: -544.478931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478931 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -156.470 Base-Backbone interact. energy: -1.849 local terms energy: -156.428449 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -539.117386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.117386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117386 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.160 local terms energy: -140.418319 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -526.775804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775804 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -146.516 Base-Backbone interact. energy: -1.380 local terms energy: -142.961601 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -517.710021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.710021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.710021 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.335 local terms energy: -137.633036 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -518.280650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.280650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.280650 (E_RNA) where: Base-Base interactions energy: -374.342 where: short stacking energy: -145.979 Base-Backbone interact. energy: -1.701 local terms energy: -142.237871 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -503.911222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.911222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.911222 (E_RNA) where: Base-Base interactions energy: -363.353 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.133 local terms energy: -140.424878 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -505.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170867 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.380 local terms energy: -137.923372 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -41.277 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -132.774597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.774597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.774597 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -40.767 Base-Backbone interact. energy: 2.201 local terms energy: -82.095814 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -3.283 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -552.133569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133569 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.280 local terms energy: -147.623406 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.345 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -548.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067366 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.681 local terms energy: -154.749863 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -43.784 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: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -549.373497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373497 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.502 local terms energy: -157.378186 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -538.018209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.018209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.018209 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.740 local terms energy: -150.444813 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -533.117817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117817 (E_RNA) where: Base-Base interactions energy: -388.680 where: short stacking energy: -147.985 Base-Backbone interact. energy: -1.010 local terms energy: -143.427837 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -525.208009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.208009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208009 (E_RNA) where: Base-Base interactions energy: -380.337 where: short stacking energy: -144.301 Base-Backbone interact. energy: -0.355 local terms energy: -144.516546 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -44.091 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -523.287028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.287028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.287028 (E_RNA) where: Base-Base interactions energy: -374.680 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.798 local terms energy: -147.809023 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -508.561241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.561241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.561241 (E_RNA) where: Base-Base interactions energy: -372.814 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.280 local terms energy: -135.467492 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -504.573802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.573802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573802 (E_RNA) where: Base-Base interactions energy: -362.113 where: short stacking energy: -135.471 Base-Backbone interact. energy: 1.167 local terms energy: -143.627232 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -138.287118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.287118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.287118 (E_RNA) where: Base-Base interactions energy: -70.605 where: short stacking energy: -53.748 Base-Backbone interact. energy: -0.386 local terms energy: -67.295563 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: 6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -551.145583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.145583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145583 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.234 local terms energy: -157.737935 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -45.166 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -540.837970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837970 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -147.539 Base-Backbone interact. energy: -2.529 local terms energy: -149.549064 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -43.472 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -540.603395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603395 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.576 local terms energy: -157.745662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -550.211049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211049 (E_RNA) where: Base-Base interactions energy: -391.900 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.600 local terms energy: -157.710194 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.768 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -531.326357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.326357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326357 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -147.594 Base-Backbone interact. energy: -0.998 local terms energy: -145.627806 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -527.024696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.024696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024696 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.438 local terms energy: -140.904890 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -513.623774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.623774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.623774 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -145.106 Base-Backbone interact. energy: 0.181 local terms energy: -140.612632 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -41.450 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: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -503.259483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.259483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259483 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.195 local terms energy: -128.113065 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -492.167420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167420 (E_RNA) where: Base-Base interactions energy: -352.629 where: short stacking energy: -135.646 Base-Backbone interact. energy: -1.251 local terms energy: -138.287045 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -125.117365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117365 (E_RNA) where: Base-Base interactions energy: -40.010 where: short stacking energy: -39.131 Base-Backbone interact. energy: -0.867 local terms energy: -84.240114 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -0.260 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -555.480093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480093 (E_RNA) where: Base-Base interactions energy: -399.631 where: short stacking energy: -151.578 Base-Backbone interact. energy: 0.114 local terms energy: -155.963068 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -553.834067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.834067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834067 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -152.506 Base-Backbone interact. energy: -1.413 local terms energy: -156.651708 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.088 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -545.284227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284227 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -142.414 Base-Backbone interact. energy: -1.447 local terms energy: -155.603998 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -534.653972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.653972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653972 (E_RNA) where: Base-Base interactions energy: -383.214 where: short stacking energy: -143.101 Base-Backbone interact. energy: 0.198 local terms energy: -151.638840 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -525.922041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.922041 (E_RNA) where: Base-Base interactions energy: -391.044 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.556 local terms energy: -134.321983 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -525.829386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.829386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.829386 (E_RNA) where: Base-Base interactions energy: -375.984 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.099 local terms energy: -149.746304 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -45.601 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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -513.354226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.354226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.354226 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.018 local terms energy: -127.888277 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -500.084200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.084200 (E_RNA) where: Base-Base interactions energy: -363.893 where: short stacking energy: -135.880 Base-Backbone interact. energy: -1.883 local terms energy: -134.308443 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -480.014537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.014537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.014537 (E_RNA) where: Base-Base interactions energy: -360.502 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.109 local terms energy: -119.402961 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -37.229 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -125.781632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.781632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.781632 (E_RNA) where: Base-Base interactions energy: -52.083 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.038 local terms energy: -73.660611 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -548.818840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818840 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.316 local terms energy: -149.302178 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -554.130610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.130610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130610 (E_RNA) where: Base-Base interactions energy: -397.151 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.550 local terms energy: -156.429787 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -546.652844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652844 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -152.556 Base-Backbone interact. energy: -1.837 local terms energy: -158.812691 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.775 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -539.451576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.451576 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -150.910 Base-Backbone interact. energy: -1.615 local terms energy: -152.634983 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -526.705407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.705407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.705407 (E_RNA) where: Base-Base interactions energy: -381.304 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.031 local terms energy: -145.370353 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -517.695788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695788 (E_RNA) where: Base-Base interactions energy: -376.241 where: short stacking energy: -150.830 Base-Backbone interact. energy: -1.651 local terms energy: -139.803663 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -516.643195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.643195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643195 (E_RNA) where: Base-Base interactions energy: -388.883 where: short stacking energy: -147.475 Base-Backbone interact. energy: 2.079 local terms energy: -129.839596 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -43.785 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -506.585548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.585548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585548 (E_RNA) where: Base-Base interactions energy: -375.629 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.011 local terms energy: -130.945694 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -498.405114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.405114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.405114 (E_RNA) where: Base-Base interactions energy: -361.778 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.046 local terms energy: -136.581034 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -141.113639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.113639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.113639 (E_RNA) where: Base-Base interactions energy: -48.885 where: short stacking energy: -40.996 Base-Backbone interact. energy: 0.265 local terms energy: -92.493560 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -556.804917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.804917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804917 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.138 local terms energy: -148.068196 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -549.933607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.933607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933607 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.435 local terms energy: -151.219280 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -540.784263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.784263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.784263 (E_RNA) where: Base-Base interactions energy: -379.251 where: short stacking energy: -147.684 Base-Backbone interact. energy: -1.490 local terms energy: -160.043036 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -534.917816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917816 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.003 local terms energy: -150.019453 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -45.464 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -526.226388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.226388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.226388 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.005 local terms energy: -141.270147 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -44.056 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -518.616598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.616598 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -142.909 Base-Backbone interact. energy: 1.404 local terms energy: -148.185571 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -504.408676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.408676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.408676 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -147.930 Base-Backbone interact. energy: 3.692 local terms energy: -132.574916 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -518.939576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.939576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.939576 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.006 local terms energy: -140.887233 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -487.538999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.538999 (E_RNA) where: Base-Base interactions energy: -351.830 where: short stacking energy: -130.322 Base-Backbone interact. energy: 0.377 local terms energy: -136.085840 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -45.999 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -130.471516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.471516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.471516 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.653 local terms energy: -65.250525 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -8.077 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: 4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -552.089718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089718 (E_RNA) where: Base-Base interactions energy: -401.199 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.482 local terms energy: -150.408308 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -556.794955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794955 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -155.599 Base-Backbone interact. energy: -1.209 local terms energy: -160.617570 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -538.817621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.817621 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.002 local terms energy: -152.075718 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -541.661802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.661802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661802 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -154.304 Base-Backbone interact. energy: -1.981 local terms energy: -151.346596 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -45.533 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -536.910797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.910797 (E_RNA) where: Base-Base interactions energy: -395.278 where: short stacking energy: -152.142 Base-Backbone interact. energy: -1.415 local terms energy: -140.217674 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -513.951343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.951343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.951343 (E_RNA) where: Base-Base interactions energy: -374.718 where: short stacking energy: -148.710 Base-Backbone interact. energy: 2.409 local terms energy: -141.641636 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -514.875055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.875055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.875055 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.687 local terms energy: -139.060741 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -511.413996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.413996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.413996 (E_RNA) where: Base-Base interactions energy: -365.228 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.003 local terms energy: -146.183244 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -495.961081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.961081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.961081 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.776 local terms energy: -126.228788 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -125.521139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.521139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.521139 (E_RNA) where: Base-Base interactions energy: -37.221 where: short stacking energy: -30.766 Base-Backbone interact. energy: -0.398 local terms energy: -87.902289 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: 2.342 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -565.079021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.079021 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.871 local terms energy: -160.507438 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -550.369820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.369820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.369820 (E_RNA) where: Base-Base interactions energy: -393.969 where: short stacking energy: -151.478 Base-Backbone interact. energy: -1.453 local terms energy: -154.948456 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -46.879 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -546.023378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.023378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.023378 (E_RNA) where: Base-Base interactions energy: -397.561 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.389 local terms energy: -148.073501 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -46.688 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -539.427711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.427711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427711 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -150.327 Base-Backbone interact. energy: -1.353 local terms energy: -155.420364 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -528.456965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.456965 (E_RNA) where: Base-Base interactions energy: -377.386 where: short stacking energy: -146.475 Base-Backbone interact. energy: -1.403 local terms energy: -149.668474 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -519.727642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.727642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.727642 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -144.894 Base-Backbone interact. energy: 2.294 local terms energy: -143.413907 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -527.821140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.821140 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.480 local terms energy: -142.590120 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.064 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -492.359815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.359815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.359815 (E_RNA) where: Base-Base interactions energy: -357.365 where: short stacking energy: -140.667 Base-Backbone interact. energy: -1.691 local terms energy: -133.303214 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -46.791 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: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -486.177329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177329 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.648 local terms energy: -135.676087 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -131.250591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.250591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.250591 (E_RNA) where: Base-Base interactions energy: -45.453 where: short stacking energy: -28.906 Base-Backbone interact. energy: -0.265 local terms energy: -85.533063 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -554.557585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.557585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557585 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -154.888 Base-Backbone interact. energy: -1.134 local terms energy: -155.090657 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -535.034350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034350 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.341 local terms energy: -146.152964 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -542.756992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.756992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756992 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.845 local terms energy: -146.480784 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -541.883640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.883640 (E_RNA) where: Base-Base interactions energy: -391.223 where: short stacking energy: -153.624 Base-Backbone interact. energy: -1.075 local terms energy: -149.585223 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -527.699610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.699610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.699610 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -154.606 Base-Backbone interact. energy: 1.431 local terms energy: -132.731367 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -44.093 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -522.002173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.002173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.002173 (E_RNA) where: Base-Base interactions energy: -369.643 where: short stacking energy: -140.794 Base-Backbone interact. energy: -0.756 local terms energy: -151.604124 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -42.934 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -501.298221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.298221 (E_RNA) where: Base-Base interactions energy: -361.501 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.812 local terms energy: -138.985552 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -512.191438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.191438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.191438 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -142.367 Base-Backbone interact. energy: -1.996 local terms energy: -135.871289 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -510.444582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.444582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.444582 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.132 local terms energy: -130.051413 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -45.215 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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -129.489162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.489162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.489162 (E_RNA) where: Base-Base interactions energy: -47.263 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.416 local terms energy: -81.810061 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -563.548826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548826 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.217 local terms energy: -161.998574 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -550.457126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.457126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457126 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -150.471 Base-Backbone interact. energy: -1.612 local terms energy: -155.636868 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.547 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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -546.516835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.516835 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.318 local terms energy: -157.506174 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -535.574095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.574095 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -146.289 Base-Backbone interact. energy: -2.285 local terms energy: -151.711580 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -44.663 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -523.129886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.129886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129886 (E_RNA) where: Base-Base interactions energy: -377.818 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.221 local terms energy: -145.091025 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -42.001 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -514.699003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.699003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.699003 (E_RNA) where: Base-Base interactions energy: -370.623 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.561 local terms energy: -143.514632 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -515.450006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.450006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450006 (E_RNA) where: Base-Base interactions energy: -367.900 where: short stacking energy: -144.730 Base-Backbone interact. energy: -0.614 local terms energy: -146.936035 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -510.479037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.479037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.479037 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -144.956 Base-Backbone interact. energy: -2.002 local terms energy: -140.367396 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -504.051969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.051969 (E_RNA) where: Base-Base interactions energy: -363.972 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.245 local terms energy: -139.834914 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -131.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.166349 (E_RNA) where: Base-Base interactions energy: -38.707 where: short stacking energy: -33.951 Base-Backbone interact. energy: -0.294 local terms energy: -92.165533 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -7.790 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -547.755676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.755676 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.003 local terms energy: -154.422036 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -556.129777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.129777 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.663 local terms energy: -154.429172 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.518 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -543.735834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.735834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735834 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.969 local terms energy: -147.994621 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -535.034208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034208 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -146.087 Base-Backbone interact. energy: -2.570 local terms energy: -142.876681 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -47.138 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -527.291991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.291991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.291991 (E_RNA) where: Base-Base interactions energy: -386.429 where: short stacking energy: -149.242 Base-Backbone interact. energy: 0.090 local terms energy: -140.953424 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -516.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.909064 (E_RNA) where: Base-Base interactions energy: -386.524 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.700 local terms energy: -129.685113 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -45.303 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -508.596347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.596347 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -141.323 Base-Backbone interact. energy: 0.297 local terms energy: -138.009995 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -44.911 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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -508.900146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.900146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.900146 (E_RNA) where: Base-Base interactions energy: -365.465 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.013 local terms energy: -143.421868 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -43.536 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -501.337583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.337583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337583 (E_RNA) where: Base-Base interactions energy: -363.684 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.291 local terms energy: -137.362370 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -127.740734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.740734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.740734 (E_RNA) where: Base-Base interactions energy: -58.169 where: short stacking energy: -55.436 Base-Backbone interact. energy: -0.610 local terms energy: -68.961803 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -3.406 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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -555.065078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065078 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -156.765 Base-Backbone interact. energy: -1.532 local terms energy: -149.505287 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -47.265 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -542.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.527797 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -149.280 Base-Backbone interact. energy: -1.833 local terms energy: -143.852934 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -536.962681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962681 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -147.335 Base-Backbone interact. energy: -1.372 local terms energy: -150.570270 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -44.483 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: 454 Temperature: 1.050000 Total energy: -538.423654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.423654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.423654 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -150.973 Base-Backbone interact. energy: -1.794 local terms energy: -143.382800 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -535.702684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.702684 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.961 local terms energy: -149.976711 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -522.009721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.009721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.009721 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.001 local terms energy: -141.240667 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -520.699758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.699758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.699758 (E_RNA) where: Base-Base interactions energy: -377.914 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.118 local terms energy: -142.667604 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -508.663685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.663685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.663685 (E_RNA) where: Base-Base interactions energy: -371.961 where: short stacking energy: -145.208 Base-Backbone interact. energy: 0.685 local terms energy: -137.387674 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -477.780489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780489 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.738 local terms energy: -126.519445 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -148.991583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.991583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.991583 (E_RNA) where: Base-Base interactions energy: -65.330 where: short stacking energy: -57.307 Base-Backbone interact. energy: -0.334 local terms energy: -83.327687 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -564.178889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178889 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.475 local terms energy: -162.120512 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -548.336992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.336992 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -149.426 Base-Backbone interact. energy: -2.168 local terms energy: -149.212825 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -543.246026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.246026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246026 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.602 local terms energy: -137.062771 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -46.150 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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -535.187636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.187636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.187636 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.030 local terms energy: -142.215599 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -45.964 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -542.552963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.552963 (E_RNA) where: Base-Base interactions energy: -389.069 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.374 local terms energy: -153.110203 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -47.028 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: 455 Temperature: 1.150000 Total energy: -531.264129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.264129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.264129 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.546 local terms energy: -148.168697 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -509.473440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.473440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473440 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.046 local terms energy: -131.138388 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -46.747 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -492.338895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.338895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.338895 (E_RNA) where: Base-Base interactions energy: -362.980 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.215 local terms energy: -129.144515 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -40.409 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -489.113313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.113313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.113313 (E_RNA) where: Base-Base interactions energy: -370.570 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.092 local terms energy: -118.451010 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -9.459 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -131.555094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.555094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.555094 (E_RNA) where: Base-Base interactions energy: -49.489 where: short stacking energy: -43.453 Base-Backbone interact. energy: 0.295 local terms energy: -82.360237 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -557.865234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865234 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -161.419 Base-Backbone interact. energy: -1.204 local terms energy: -148.815550 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -43.414 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -548.379750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.379750 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.809 local terms energy: -160.082873 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.010 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -540.089755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.089755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.089755 (E_RNA) where: Base-Base interactions energy: -390.126 where: short stacking energy: -155.363 Base-Backbone interact. energy: -1.218 local terms energy: -148.746074 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -43.711 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -538.834810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.834810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834810 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.105 local terms energy: -144.068182 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -534.690230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.690230 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.495 local terms energy: -149.438119 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -527.277163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.277163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277163 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.985 local terms energy: -143.382833 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -503.874579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.874579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.874579 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.246 local terms energy: -131.589304 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -504.063966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.063966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.063966 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -144.268 Base-Backbone interact. energy: 0.962 local terms energy: -131.189425 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -510.058359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.058359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.058359 (E_RNA) where: Base-Base interactions energy: -366.300 where: short stacking energy: -140.820 Base-Backbone interact. energy: 4.616 local terms energy: -148.374079 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -44.447 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: 456 Temperature: 1.350000 Total energy: -119.206100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.206100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.206100 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -34.390 Base-Backbone interact. energy: -1.149 local terms energy: -72.677136 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -11.373 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -557.125104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.125104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125104 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.618 local terms energy: -154.844340 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -46.607 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -552.838157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.838157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.838157 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -154.909 Base-Backbone interact. energy: -1.571 local terms energy: -159.064976 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -525.318983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.318983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318983 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.055 local terms energy: -140.928462 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -537.425118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.425118 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.999 local terms energy: -145.675530 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -531.780015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.780015 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.744 local terms energy: -148.511542 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -47.251 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -540.186156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.186156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186156 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -154.533 Base-Backbone interact. energy: -1.346 local terms energy: -147.422368 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -517.167729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.167729 (E_RNA) where: Base-Base interactions energy: -383.267 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.008 local terms energy: -133.893338 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -520.198781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.198781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.198781 (E_RNA) where: Base-Base interactions energy: -371.071 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.167 local terms energy: -148.961154 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -483.276030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.276030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.276030 (E_RNA) where: Base-Base interactions energy: -364.284 where: short stacking energy: -147.287 Base-Backbone interact. energy: 1.684 local terms energy: -120.676257 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -39.982 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: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -136.813456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.813456 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -38.197 Base-Backbone interact. energy: -0.094 local terms energy: -88.579105 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -554.901869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901869 (E_RNA) where: Base-Base interactions energy: -397.912 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.031 local terms energy: -156.958263 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -557.120710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.120710 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -157.498 Base-Backbone interact. energy: -1.061 local terms energy: -156.080567 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -533.270635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.270635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.270635 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.888 local terms energy: -147.307577 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.125 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: 458 Temperature: 1.050000 Total energy: -525.478548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.478548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.478548 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.004 local terms energy: -156.248797 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.695 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -521.542306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.542306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542306 (E_RNA) where: Base-Base interactions energy: -379.887 where: short stacking energy: -153.955 Base-Backbone interact. energy: 0.801 local terms energy: -142.456478 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -515.265531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265531 (E_RNA) where: Base-Base interactions energy: -372.286 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.240 local terms energy: -142.738908 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -514.579418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.579418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.579418 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.283 local terms energy: -138.300853 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -44.273 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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -513.841552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.841552 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.908 local terms energy: -147.887097 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -492.805456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.805456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805456 (E_RNA) where: Base-Base interactions energy: -364.689 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.013 local terms energy: -128.103041 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -129.078914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.078914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.078914 (E_RNA) where: Base-Base interactions energy: -69.474 where: short stacking energy: -41.205 Base-Backbone interact. energy: 3.067 local terms energy: -62.671980 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: 3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -566.384051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384051 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -157.404 Base-Backbone interact. energy: -1.140 local terms energy: -162.348482 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -45.251 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -553.975586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975586 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.745574 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -47.224 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -540.709782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.709782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.709782 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -152.041 Base-Backbone interact. energy: -1.692 local terms energy: -147.203121 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.056 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -537.507922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.507922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507922 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.155 local terms energy: -146.246622 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.597 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -515.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632470 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -148.162 Base-Backbone interact. energy: -1.054 local terms energy: -141.031929 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -511.360128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.360128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.360128 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -143.798 Base-Backbone interact. energy: -1.860 local terms energy: -129.722703 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -41.091 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -509.580431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.580431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.580431 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.742 local terms energy: -136.090199 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -43.383 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -513.136098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.136098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136098 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -146.687 Base-Backbone interact. energy: 1.295 local terms energy: -133.115052 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -45.821 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: 459 Temperature: 1.300000 Total energy: -493.430250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.430250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430250 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.550 local terms energy: -114.018127 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -166.178929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.178929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.178929 (E_RNA) where: Base-Base interactions energy: -80.240 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.232 local terms energy: -85.706862 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -552.480429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.480429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.480429 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.841 local terms energy: -158.316176 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -46.932 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: 460 Temperature: 0.950000 Total energy: -552.898041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898041 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.542 local terms energy: -155.311034 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -48.340 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: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -542.313911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313911 (E_RNA) where: Base-Base interactions energy: -402.934 where: short stacking energy: -154.582 Base-Backbone interact. energy: 1.274 local terms energy: -140.654323 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -547.735832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.735832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.735832 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.321 local terms energy: -149.697056 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -516.517887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.517887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517887 (E_RNA) where: Base-Base interactions energy: -371.818 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.798 local terms energy: -143.901902 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -518.766325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.766325 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -140.517 Base-Backbone interact. energy: 0.215 local terms energy: -135.455371 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -525.382877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382877 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.064 local terms energy: -142.053876 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -505.505158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.505158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.505158 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.002 local terms energy: -130.630798 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -497.873699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.873699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.873699 (E_RNA) where: Base-Base interactions energy: -362.801 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.286 local terms energy: -134.787165 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -154.786900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.786900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.786900 (E_RNA) where: Base-Base interactions energy: -76.544 where: short stacking energy: -43.801 Base-Backbone interact. energy: -0.708 local terms energy: -77.533974 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: 2.856 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -555.820098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.820098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.820098 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.923 local terms energy: -156.606689 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -45.018 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -545.357017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.357017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.357017 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.206 local terms energy: -146.784078 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -47.383 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: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -538.427215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427215 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.199 local terms energy: -144.640083 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -45.900 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -539.135293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.135293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135293 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.104 local terms energy: -151.921475 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -42.768 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -533.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.481778 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.002 local terms energy: -147.135084 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -527.764391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.764391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.764391 (E_RNA) where: Base-Base interactions energy: -385.453 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.588 local terms energy: -141.723477 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -46.268 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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -509.722785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.722785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.722785 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.177 local terms energy: -131.065340 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -508.065686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.065686 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.133 local terms energy: -136.259240 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -504.754542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.754542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754542 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.559 local terms energy: -134.313973 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -117.350964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.350964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.350964 (E_RNA) where: Base-Base interactions energy: -35.900 where: short stacking energy: -27.256 Base-Backbone interact. energy: -1.639 local terms energy: -79.812281 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: 5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -549.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365859 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.378 local terms energy: -151.516023 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -546.337119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.337119 (E_RNA) where: Base-Base interactions energy: -384.543 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.152 local terms energy: -161.642498 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -549.972621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.972621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.972621 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.565 local terms energy: -153.815294 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -541.664274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.664274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.664274 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.555 local terms energy: -144.999783 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -45.713 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: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -526.550124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.550124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.550124 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -154.641 Base-Backbone interact. energy: -1.230 local terms energy: -140.767847 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -47.444 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -524.553962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.553962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.553962 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -151.897 Base-Backbone interact. energy: 0.394 local terms energy: -143.435510 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -521.135434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.135434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135434 (E_RNA) where: Base-Base interactions energy: -368.787 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.343 local terms energy: -152.005160 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -46.497 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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -514.484003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.484003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.484003 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -145.231 Base-Backbone interact. energy: 0.137 local terms energy: -133.972857 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -497.081834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.081834 (E_RNA) where: Base-Base interactions energy: -364.436 where: short stacking energy: -134.267 Base-Backbone interact. energy: -0.219 local terms energy: -132.426019 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -42.206 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: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -133.255163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.255163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.255163 (E_RNA) where: Base-Base interactions energy: -68.133 where: short stacking energy: -40.026 Base-Backbone interact. energy: -0.809 local terms energy: -64.313604 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -0.824 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -562.738656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.738656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738656 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.764 local terms energy: -159.900486 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.541 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: 463 Temperature: 0.950000 Total energy: -554.037149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.037149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037149 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.711 local terms energy: -152.976781 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -546.790721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.790721 (E_RNA) where: Base-Base interactions energy: -395.022 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.781 local terms energy: -150.988288 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -538.469291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.469291 (E_RNA) where: Base-Base interactions energy: -389.570 where: short stacking energy: -152.651 Base-Backbone interact. energy: -2.068 local terms energy: -146.831642 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -516.779134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.779134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.779134 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.393 local terms energy: -140.229278 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -521.829900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.829900 (E_RNA) where: Base-Base interactions energy: -379.324 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.760 local terms energy: -141.745363 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -518.097720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.097720 (E_RNA) where: Base-Base interactions energy: -376.970 where: short stacking energy: -147.725 Base-Backbone interact. energy: -1.351 local terms energy: -139.775956 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -513.576105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.576105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.576105 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -140.412 Base-Backbone interact. energy: -1.229 local terms energy: -140.881721 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -44.736 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: 463 Temperature: 1.300000 Total energy: -493.665571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.665571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.665571 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.002 local terms energy: -137.663953 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -41.927 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -124.896470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.896470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.896470 (E_RNA) where: Base-Base interactions energy: -55.531 where: short stacking energy: -37.290 Base-Backbone interact. energy: -1.645 local terms energy: -67.720524 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: 7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -556.137025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137025 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -162.438 Base-Backbone interact. energy: -1.881 local terms energy: -149.365134 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -548.823491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.823491 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -157.966 Base-Backbone interact. energy: -1.406 local terms energy: -151.133882 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -552.886158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.886158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.886158 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.577 local terms energy: -158.333286 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -543.153020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.153020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153020 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.032 local terms energy: -158.262670 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.404 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: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -522.898285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.898285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.898285 (E_RNA) where: Base-Base interactions energy: -368.202 where: short stacking energy: -144.354 Base-Backbone interact. energy: 0.009 local terms energy: -154.704674 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -526.374870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.374870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.374870 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -145.975 Base-Backbone interact. energy: -1.197 local terms energy: -149.450766 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -520.875811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.875811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.875811 (E_RNA) where: Base-Base interactions energy: -373.832 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.097 local terms energy: -146.946799 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -514.481936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.481936 (E_RNA) where: Base-Base interactions energy: -362.555 where: short stacking energy: -146.272 Base-Backbone interact. energy: -1.340 local terms energy: -150.587250 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -44.962 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -510.427497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.427497 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.009 local terms energy: -140.022001 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -129.296343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.296343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.296343 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.094 local terms energy: -89.588286 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -556.579918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.579918 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.001 local terms energy: -158.520131 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -553.893521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.893521 (E_RNA) where: Base-Base interactions energy: -398.412 where: short stacking energy: -155.332 Base-Backbone interact. energy: -1.395 local terms energy: -154.086184 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -545.689481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.689481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689481 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -152.544 Base-Backbone interact. energy: -1.147 local terms energy: -151.215810 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -545.409724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.409724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409724 (E_RNA) where: Base-Base interactions energy: -390.841 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.765 local terms energy: -153.803831 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -527.366045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.366045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.366045 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -143.528 Base-Backbone interact. energy: -2.129 local terms energy: -145.695534 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -533.945355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.945355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.945355 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.357 local terms energy: -151.144761 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -45.467 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: 465 Temperature: 1.200000 Total energy: -512.763217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.763217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.763217 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.656 local terms energy: -136.137487 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -505.510049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.510049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.510049 (E_RNA) where: Base-Base interactions energy: -362.162 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.101 local terms energy: -143.247458 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -41.972 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: 465 Temperature: 1.300000 Total energy: -491.276912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.276912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.276912 (E_RNA) where: Base-Base interactions energy: -348.643 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.630 local terms energy: -142.003636 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -45.119 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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -122.413703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.413703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.413703 (E_RNA) where: Base-Base interactions energy: -45.674 where: short stacking energy: -42.634 Base-Backbone interact. energy: -1.620 local terms energy: -75.119417 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -4.983 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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -555.453376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.453376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.453376 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.759 local terms energy: -155.784496 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.438 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -548.516045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.516045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.516045 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.624 local terms energy: -152.490662 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -46.936 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: 466 Temperature: 1.000000 Total energy: -544.241145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.241145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.241145 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.217 local terms energy: -155.234906 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -539.327103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.327103 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -149.550 Base-Backbone interact. energy: 0.165 local terms energy: -144.049755 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -520.371165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.371165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.371165 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.927 local terms energy: -153.214085 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -521.645938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.645938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.645938 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.027 local terms energy: -143.278016 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -518.156146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.156146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.156146 (E_RNA) where: Base-Base interactions energy: -374.982 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.318 local terms energy: -142.856137 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -44.203 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -506.817985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.817985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817985 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -141.869 Base-Backbone interact. energy: 0.570 local terms energy: -140.500766 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -42.360 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -482.093077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.093077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.093077 (E_RNA) where: Base-Base interactions energy: -350.601 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.567 local terms energy: -130.925545 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -43.628 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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -124.877992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.877992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.877992 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -25.023 Base-Backbone interact. energy: -1.449 local terms energy: -80.147294 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: 5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -552.544033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544033 (E_RNA) where: Base-Base interactions energy: -397.354 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.045 local terms energy: -155.144358 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -551.446507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446507 (E_RNA) where: Base-Base interactions energy: -395.766 where: short stacking energy: -152.527 Base-Backbone interact. energy: -1.453 local terms energy: -154.227503 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -539.490180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.490180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.490180 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.014 local terms energy: -146.665515 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -533.179257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.179257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179257 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.271 local terms energy: -148.216764 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -535.159367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159367 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -144.247 Base-Backbone interact. energy: -1.292 local terms energy: -155.350572 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -528.040614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.040614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.040614 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -145.944 Base-Backbone interact. energy: 0.004 local terms energy: -144.509936 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -512.365019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.365019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.365019 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.055 local terms energy: -130.640981 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -516.713043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.713043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.713043 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.475 local terms energy: -128.374231 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -489.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.136894 (E_RNA) where: Base-Base interactions energy: -358.424 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.298 local terms energy: -130.415010 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -42.896 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -114.667521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.667521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.667521 (E_RNA) where: Base-Base interactions energy: -44.764 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.717 local terms energy: -69.186379 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -5.440 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -551.204516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.204516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204516 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.809 local terms energy: -156.022704 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -547.107335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.107335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107335 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.005 local terms energy: -153.031658 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -46.973 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -542.653314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653314 (E_RNA) where: Base-Base interactions energy: -389.738 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.002 local terms energy: -152.913656 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -47.259 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: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -535.570350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.570350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570350 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -146.910 Base-Backbone interact. energy: -1.620 local terms energy: -153.973593 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.107 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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -535.404769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.404769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404769 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.231 local terms energy: -149.990892 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -517.376678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.376678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.376678 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.968 local terms energy: -139.311725 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -46.423 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -516.673913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.673913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.673913 (E_RNA) where: Base-Base interactions energy: -376.458 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.149 local terms energy: -140.066606 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -44.091 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: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -522.370942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370942 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -144.500 Base-Backbone interact. energy: -1.176 local terms energy: -145.106097 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -496.636451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.636451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.636451 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.513 local terms energy: -120.995099 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -120.724490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.724490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.724490 (E_RNA) where: Base-Base interactions energy: -47.916 where: short stacking energy: -41.215 Base-Backbone interact. energy: 1.039 local terms energy: -73.847349 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -0.363 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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -557.950251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.950251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950251 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -155.628 Base-Backbone interact. energy: -1.363 local terms energy: -154.367486 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.382 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -551.227094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227094 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -151.381 Base-Backbone interact. energy: -1.035 local terms energy: -159.234841 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -544.599793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.599793 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -149.869 Base-Backbone interact. energy: 0.135 local terms energy: -151.843455 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -540.186750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.186750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186750 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -147.030 Base-Backbone interact. energy: -2.051 local terms energy: -156.383236 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -528.702374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.702374 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -147.397 Base-Backbone interact. energy: -1.374 local terms energy: -140.412393 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -518.392344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.392344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.392344 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.470 local terms energy: -138.163580 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -506.836109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.836109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.836109 (E_RNA) where: Base-Base interactions energy: -366.700 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.007 local terms energy: -140.128967 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -497.149179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.149179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.149179 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.011 local terms energy: -130.433420 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -493.056720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.056720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.056720 (E_RNA) where: Base-Base interactions energy: -351.837 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.157 local terms energy: -141.062726 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -133.377524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.377524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.377524 (E_RNA) where: Base-Base interactions energy: -55.537 where: short stacking energy: -47.067 Base-Backbone interact. energy: -0.076 local terms energy: -77.764431 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -2.852 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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -558.813224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.813224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813224 (E_RNA) where: Base-Base interactions energy: -390.386 where: short stacking energy: -150.055 Base-Backbone interact. energy: -1.210 local terms energy: -167.217020 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -544.069186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069186 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.057 local terms energy: -153.131827 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -43.590 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -540.063291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063291 (E_RNA) where: Base-Base interactions energy: -386.879 where: short stacking energy: -145.781 Base-Backbone interact. energy: 0.683 local terms energy: -153.866355 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -531.025599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.025599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025599 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.467 local terms energy: -149.554536 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -524.968189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968189 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.449 local terms energy: -147.488927 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -518.653478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.653478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.653478 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.605 local terms energy: -133.575907 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -509.039219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.039219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.039219 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -138.732 Base-Backbone interact. energy: -1.608 local terms energy: -147.802343 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -518.314284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.314284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.314284 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -138.992 Base-Backbone interact. energy: 0.097 local terms energy: -148.070716 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -43.191 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -513.234628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.234628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.234628 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.005 local terms energy: -131.952786 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -124.884716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.884716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.884716 (E_RNA) where: Base-Base interactions energy: -56.360 where: short stacking energy: -49.129 Base-Backbone interact. energy: -1.202 local terms energy: -67.322736 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: 0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -562.902243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.902243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902243 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -161.629 Base-Backbone interact. energy: -1.351 local terms energy: -154.838106 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -46.444 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -547.679561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.679561 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.623 local terms energy: -152.360478 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -542.059350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.059350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059350 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.058 local terms energy: -154.636415 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -531.790315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.790315 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.305 local terms energy: -140.200154 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.941 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: 471 Temperature: 1.100000 Total energy: -528.656851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.656851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.656851 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -149.436 Base-Backbone interact. energy: 0.124 local terms energy: -148.042868 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -519.580523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.580523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.580523 (E_RNA) where: Base-Base interactions energy: -379.818 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.166 local terms energy: -139.595796 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -40.930 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: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -513.057441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.057441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.057441 (E_RNA) where: Base-Base interactions energy: -371.267 where: short stacking energy: -144.964 Base-Backbone interact. energy: -2.388 local terms energy: -139.403074 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -46.001 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -508.221788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.221788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.221788 (E_RNA) where: Base-Base interactions energy: -367.578 where: short stacking energy: -141.906 Base-Backbone interact. energy: -2.422 local terms energy: -138.221732 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -488.581072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.581072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.581072 (E_RNA) where: Base-Base interactions energy: -349.035 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.125 local terms energy: -139.421754 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -43.547 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: 471 Temperature: 1.350000 Total energy: -141.634400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.634400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.634400 (E_RNA) where: Base-Base interactions energy: -56.248 where: short stacking energy: -50.406 Base-Backbone interact. energy: 0.058 local terms energy: -85.444137 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -557.262009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.262009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262009 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -159.023 Base-Backbone interact. energy: -1.856 local terms energy: -151.106439 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -550.268097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.268097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.268097 (E_RNA) where: Base-Base interactions energy: -391.219 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.937 local terms energy: -158.112049 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -539.415399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.415399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.415399 (E_RNA) where: Base-Base interactions energy: -387.822 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.409 local terms energy: -151.185111 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.652 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -530.577896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.577896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.577896 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.914 local terms energy: -148.770306 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -518.133579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.133579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.133579 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.473 local terms energy: -133.288849 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -518.746112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.746112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.746112 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -148.012 Base-Backbone interact. energy: 1.413 local terms energy: -127.181009 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -509.616768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.616768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.616768 (E_RNA) where: Base-Base interactions energy: -365.871 where: short stacking energy: -138.483 Base-Backbone interact. energy: -2.517 local terms energy: -141.228230 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -510.619998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.619998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619998 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.758 local terms energy: -132.336373 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -491.067268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.067268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.067268 (E_RNA) where: Base-Base interactions energy: -371.141 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.080 local terms energy: -119.846386 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -41.268 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: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -129.241037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.241037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.241037 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.431 local terms energy: -82.736450 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -551.379670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.379670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.379670 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.979 local terms energy: -143.800346 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -46.010 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -549.425305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425305 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -148.211 Base-Backbone interact. energy: -1.295 local terms energy: -153.513851 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -552.502990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502990 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.493 local terms energy: -161.706762 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -532.338660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.338660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.338660 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.346 local terms energy: -144.219502 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -530.125411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.125411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.125411 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -148.660 Base-Backbone interact. energy: -2.079 local terms energy: -145.660465 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -523.043715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.043715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.043715 (E_RNA) where: Base-Base interactions energy: -379.254 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.123 local terms energy: -143.666211 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -514.651802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.651802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.651802 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.095 local terms energy: -143.417219 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -47.281 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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -515.872852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.872852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872852 (E_RNA) where: Base-Base interactions energy: -371.927 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.004 local terms energy: -143.942384 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.302 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: 473 Temperature: 1.300000 Total energy: -461.179036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.179036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.179036 (E_RNA) where: Base-Base interactions energy: -330.553 where: short stacking energy: -129.328 Base-Backbone interact. energy: -1.830 local terms energy: -128.796420 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -40.365 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -150.022257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.022257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.022257 (E_RNA) where: Base-Base interactions energy: -70.856 where: short stacking energy: -43.685 Base-Backbone interact. energy: -0.129 local terms energy: -79.037285 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -551.527664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527664 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -153.351 Base-Backbone interact. energy: -1.324 local terms energy: -158.313937 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -548.944135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.944135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.944135 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.680 local terms energy: -150.347430 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.385 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -552.636521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.636521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.636521 (E_RNA) where: Base-Base interactions energy: -399.959 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.576 local terms energy: -152.102048 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -537.025109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.025109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.025109 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.005 local terms energy: -148.100577 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.601 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -532.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.989065 (E_RNA) where: Base-Base interactions energy: -383.205 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.439 local terms energy: -149.345425 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.257 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -527.755600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.755600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755600 (E_RNA) where: Base-Base interactions energy: -375.056 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.491 local terms energy: -152.208356 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -517.958547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.958547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958547 (E_RNA) where: Base-Base interactions energy: -376.743 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.041 local terms energy: -141.174389 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -45.332 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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -514.323195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.323195 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.447 local terms energy: -138.577986 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -491.300593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.300593 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -132.229 Base-Backbone interact. energy: -0.171 local terms energy: -135.960090 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -40.983 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -121.085028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.085028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.085028 (E_RNA) where: Base-Base interactions energy: -49.280 where: short stacking energy: -43.801 Base-Backbone interact. energy: -0.258 local terms energy: -71.546575 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -2.429 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -557.468513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468513 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.295 local terms energy: -157.488583 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -551.923631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.923631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.923631 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.693 local terms energy: -153.530489 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -534.351421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351421 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -147.414 Base-Backbone interact. energy: -1.697 local terms energy: -141.805413 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -538.381621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.381621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.381621 (E_RNA) where: Base-Base interactions energy: -394.029 where: short stacking energy: -150.641 Base-Backbone interact. energy: 0.189 local terms energy: -144.541206 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -533.849380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.849380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.849380 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.101 local terms energy: -151.700500 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -512.286922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.286922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286922 (E_RNA) where: Base-Base interactions energy: -369.219 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.756 local terms energy: -142.312158 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -43.844 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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -507.662814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.662814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.662814 (E_RNA) where: Base-Base interactions energy: -370.093 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.762 local terms energy: -136.808071 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -521.498025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.498025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.498025 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.419 local terms energy: -146.820940 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -42.006 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -506.290100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.290100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.290100 (E_RNA) where: Base-Base interactions energy: -376.558 where: short stacking energy: -146.047 Base-Backbone interact. energy: -1.334 local terms energy: -128.397831 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -137.320000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.320000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.320000 (E_RNA) where: Base-Base interactions energy: -54.748 where: short stacking energy: -37.935 Base-Backbone interact. energy: -0.506 local terms energy: -82.065950 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -558.306532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306532 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.324 local terms energy: -156.740245 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -46.582 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: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -551.874908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874908 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.634 local terms energy: -158.580980 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -46.807 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: 476 Temperature: 1.000000 Total energy: -541.369912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369912 (E_RNA) where: Base-Base interactions energy: -389.465 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.636 local terms energy: -151.269371 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.185 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -523.811243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.811243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811243 (E_RNA) where: Base-Base interactions energy: -372.226 where: short stacking energy: -151.071 Base-Backbone interact. energy: 0.955 local terms energy: -152.540953 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -538.561987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.561987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.561987 (E_RNA) where: Base-Base interactions energy: -392.846 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.663 local terms energy: -145.052839 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -519.595453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.595453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595453 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.053 local terms energy: -143.923414 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -523.657552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.657552 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.123 local terms energy: -138.905213 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -514.533736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.533736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.533736 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.123 local terms energy: -143.981982 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -500.758590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.758590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.758590 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.828 local terms energy: -121.149121 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -42.259 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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -126.050922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.050922 (E_RNA) where: Base-Base interactions energy: -42.542 where: short stacking energy: -36.740 Base-Backbone interact. energy: -0.647 local terms energy: -82.862444 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -558.717571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.717571 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -161.527 Base-Backbone interact. energy: -1.554 local terms energy: -151.215189 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -554.098167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.098167 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -154.615 Base-Backbone interact. energy: -1.402 local terms energy: -154.428306 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -46.590 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: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -541.570206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.570206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.570206 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.360 local terms energy: -153.960423 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -45.762 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -545.675918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.675918 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -158.920 Base-Backbone interact. energy: 0.666 local terms energy: -157.907660 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -47.157 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -513.919044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.919044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.919044 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.063 local terms energy: -142.561100 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -528.194404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.194404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.194404 (E_RNA) where: Base-Base interactions energy: -382.779 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.966 local terms energy: -144.449220 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -524.609684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.609684 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.502 local terms energy: -141.406387 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -44.547 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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -516.597775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.597775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597775 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.012 local terms energy: -145.782761 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -502.360428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.360428 (E_RNA) where: Base-Base interactions energy: -370.277 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.466 local terms energy: -131.617543 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -41.277 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: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -123.214280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.214280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.214280 (E_RNA) where: Base-Base interactions energy: -49.481 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.045 local terms energy: -73.688110 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: 0.759 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -552.917146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917146 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -153.696 Base-Backbone interact. energy: 0.454 local terms energy: -150.414002 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -557.128466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128466 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.242 local terms energy: -156.987366 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.270 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -542.958731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.958731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.958731 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.571 local terms energy: -154.576059 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -45.786 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -539.413791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.413791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.413791 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -149.013 Base-Backbone interact. energy: -1.219 local terms energy: -153.930288 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -527.925688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.925688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.925688 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -152.975 Base-Backbone interact. energy: -1.949 local terms energy: -139.466061 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -44.145 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: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -521.248206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.248206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.248206 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -150.106 Base-Backbone interact. energy: -1.499 local terms energy: -135.189000 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -45.249 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -512.707603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.707603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.707603 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.298 local terms energy: -135.276587 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -501.899018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.899018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.899018 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.007 local terms energy: -124.899005 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -44.596 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -501.459555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.459555 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.992 local terms energy: -134.973911 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -43.017 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: 478 Temperature: 1.350000 Total energy: -140.662191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.662191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.662191 (E_RNA) where: Base-Base interactions energy: -55.219 where: short stacking energy: -39.216 Base-Backbone interact. energy: -1.312 local terms energy: -84.130835 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -1.200 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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -565.146706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146706 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.481 local terms energy: -162.259954 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.365 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -551.494326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494326 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -159.437 Base-Backbone interact. energy: -1.020 local terms energy: -146.808745 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.971 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -546.569609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.569609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569609 (E_RNA) where: Base-Base interactions energy: -393.619 where: short stacking energy: -159.841 Base-Backbone interact. energy: 0.116 local terms energy: -153.066209 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -531.116103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.116103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116103 (E_RNA) where: Base-Base interactions energy: -386.433 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.508 local terms energy: -144.175662 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -45.165 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -526.590996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.590996 (E_RNA) where: Base-Base interactions energy: -381.513 where: short stacking energy: -151.354 Base-Backbone interact. energy: -1.620 local terms energy: -143.457945 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -523.661599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.661599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.661599 (E_RNA) where: Base-Base interactions energy: -380.787 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.430 local terms energy: -142.444293 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -44.087 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: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -516.071528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.071528 (E_RNA) where: Base-Base interactions energy: -379.708 where: short stacking energy: -144.348 Base-Backbone interact. energy: -0.070 local terms energy: -136.293647 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -512.047726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.047726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047726 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.727 local terms energy: -144.133455 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -47.551 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -495.499497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.499497 (E_RNA) where: Base-Base interactions energy: -362.043 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.120 local terms energy: -133.337013 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -131.103642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.103642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.103642 (E_RNA) where: Base-Base interactions energy: -54.729 where: short stacking energy: -30.837 Base-Backbone interact. energy: -1.237 local terms energy: -75.137842 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -554.569183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.569183 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.496 local terms energy: -154.894514 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -45.864 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: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -557.923272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.923272 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.760 local terms energy: -156.004183 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.597 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -539.772635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.772635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.772635 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.406 local terms energy: -148.169278 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.686 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -528.070467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.070467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.070467 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -152.283 Base-Backbone interact. energy: 1.614 local terms energy: -137.737020 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -535.473201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.473201 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -145.228 Base-Backbone interact. energy: -1.257 local terms energy: -147.798070 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -522.314546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.314546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.314546 (E_RNA) where: Base-Base interactions energy: -374.693 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.657 local terms energy: -146.964529 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -44.802 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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -519.117210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.117210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.117210 (E_RNA) where: Base-Base interactions energy: -368.150 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.179 local terms energy: -150.788069 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -512.383089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.383089 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.196 local terms energy: -136.717468 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -486.049427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.049427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.049427 (E_RNA) where: Base-Base interactions energy: -351.971 where: short stacking energy: -131.881 Base-Backbone interact. energy: -0.011 local terms energy: -134.067689 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -130.978683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.978683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.978683 (E_RNA) where: Base-Base interactions energy: -45.062 where: short stacking energy: -37.826 Base-Backbone interact. energy: -0.296 local terms energy: -85.620473 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: 3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -553.210303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.210303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.210303 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -158.159 Base-Backbone interact. energy: -1.643 local terms energy: -153.150346 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.113 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: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -542.389726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389726 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.002 local terms energy: -150.871548 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -545.125708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.125708 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.750 local terms energy: -148.474544 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -46.719 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -540.032657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032657 (E_RNA) where: Base-Base interactions energy: -391.380 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.361 local terms energy: -148.292113 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -46.751 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -523.091098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.091098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.091098 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -146.631 Base-Backbone interact. energy: -2.113 local terms energy: -142.970518 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -45.506 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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -527.698924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698924 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -145.707 Base-Backbone interact. energy: -0.186 local terms energy: -152.811381 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -513.744422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.744422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744422 (E_RNA) where: Base-Base interactions energy: -370.443 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.769 local terms energy: -142.531678 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -47.106 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: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -510.369038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.369038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.369038 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.148 local terms energy: -136.009253 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -44.986 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: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -483.309409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.309409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.309409 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -140.645 Base-Backbone interact. energy: 0.858 local terms energy: -123.797808 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -128.981366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.981366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.981366 (E_RNA) where: Base-Base interactions energy: -42.003 where: short stacking energy: -21.613 Base-Backbone interact. energy: -0.479 local terms energy: -86.499147 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 2.385 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -555.254939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254939 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.264 local terms energy: -158.039244 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -45.383 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: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -546.987841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.987841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.987841 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.016 local terms energy: -155.629963 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -542.202387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202387 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.030 local terms energy: -152.652187 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -45.946 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -543.713452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.713452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713452 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.965 local terms energy: -152.535483 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -48.605 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: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -526.607330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607330 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.001 local terms energy: -141.863716 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -49.017 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -526.213398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213398 (E_RNA) where: Base-Base interactions energy: -387.067 where: short stacking energy: -153.233 Base-Backbone interact. energy: 1.944 local terms energy: -141.090684 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -524.562021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.562021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.562021 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.196 local terms energy: -137.339611 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -47.167 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -514.144826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.144826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144826 (E_RNA) where: Base-Base interactions energy: -367.441 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.587 local terms energy: -146.116550 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -497.078302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.078302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.078302 (E_RNA) where: Base-Base interactions energy: -370.681 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.801 local terms energy: -125.596196 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -126.816116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.816116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.816116 (E_RNA) where: Base-Base interactions energy: -35.853 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.325 local terms energy: -90.638020 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: 3.717 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -553.409283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.409283 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -159.045 Base-Backbone interact. energy: -1.222 local terms energy: -152.126176 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.345 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -545.502299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502299 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.068 local terms energy: -153.026162 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -44.128 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -558.387390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387390 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.128 local terms energy: -157.543870 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -538.666837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.666837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.666837 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.430 local terms energy: -144.494286 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -532.778074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.778074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778074 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.001 local terms energy: -151.332675 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.096 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -522.984728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.984728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.984728 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.004 local terms energy: -149.426138 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -45.268 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: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -525.895161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.895161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895161 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -145.558 Base-Backbone interact. energy: -1.633 local terms energy: -140.036152 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -506.951816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.951816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.951816 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.004 local terms energy: -128.953742 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -40.251 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -495.223560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.223560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.223560 (E_RNA) where: Base-Base interactions energy: -357.616 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.237 local terms energy: -137.370642 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -41.805 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -125.035833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.035833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.035833 (E_RNA) where: Base-Base interactions energy: -46.557 where: short stacking energy: -31.421 Base-Backbone interact. energy: -0.352 local terms energy: -78.127063 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: 4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -555.211789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211789 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -150.699 Base-Backbone interact. energy: -1.191 local terms energy: -156.406682 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.065 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -544.523160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.523160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523160 (E_RNA) where: Base-Base interactions energy: -392.883 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.330 local terms energy: -151.310106 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -546.446823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.446823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.446823 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.052 local terms energy: -155.671749 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -46.344 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -537.917306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.917306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.917306 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.541 local terms energy: -155.115166 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -533.436782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.436782 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.971 local terms energy: -143.804315 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -525.455081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.455081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455081 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -145.676 Base-Backbone interact. energy: 0.293 local terms energy: -143.451368 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -521.807342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.807342 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.241 local terms energy: -145.558841 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -43.416 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: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -491.228137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.228137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.228137 (E_RNA) where: Base-Base interactions energy: -355.882 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.204 local terms energy: -135.142733 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -503.493981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.493981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493981 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.043 local terms energy: -137.144997 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -122.406565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.406565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.406565 (E_RNA) where: Base-Base interactions energy: -54.537 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.788 local terms energy: -67.081692 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -2.162 tors. eta vs tors. theta energy: 6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -561.037497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.037497 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.001 local terms energy: -165.194469 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -48.821 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -547.250215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.250215 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -155.083 Base-Backbone interact. energy: -1.687 local terms energy: -148.928445 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -47.597 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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -545.116204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.116204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116204 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -156.923 Base-Backbone interact. energy: -1.114 local terms energy: -150.087665 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -532.429529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.429529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429529 (E_RNA) where: Base-Base interactions energy: -383.355 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.001 local terms energy: -149.073330 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -536.127906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127906 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.001 local terms energy: -151.177790 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -513.539187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.539187 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.516 local terms energy: -138.894449 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -524.663422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.663422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.663422 (E_RNA) where: Base-Base interactions energy: -383.307 where: short stacking energy: -152.268 Base-Backbone interact. energy: 0.124 local terms energy: -141.481270 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -518.496164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.496164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496164 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.924 local terms energy: -144.038550 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -506.128100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.128100 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -145.445 Base-Backbone interact. energy: -1.053 local terms energy: -138.456968 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -45.270 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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -124.299506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.299506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.299506 (E_RNA) where: Base-Base interactions energy: -49.086 where: short stacking energy: -46.154 Base-Backbone interact. energy: 0.341 local terms energy: -75.554082 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -4.552 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -553.461292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461292 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -156.252 Base-Backbone interact. energy: -1.595 local terms energy: -152.138911 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -551.607124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.607124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.607124 (E_RNA) where: Base-Base interactions energy: -389.751 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.359 local terms energy: -161.496763 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -545.392037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.392037 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -152.699 Base-Backbone interact. energy: -1.530 local terms energy: -150.535506 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -45.291 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: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -539.622889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.622889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622889 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.237 local terms energy: -145.005968 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -49.235 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -531.312188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.312188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.312188 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.012 local terms energy: -146.508129 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -44.447 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -523.539975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.539975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.539975 (E_RNA) where: Base-Base interactions energy: -374.386 where: short stacking energy: -143.247 Base-Backbone interact. energy: 0.244 local terms energy: -149.398335 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -44.189 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: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -525.250299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.250299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250299 (E_RNA) where: Base-Base interactions energy: -380.532 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.002 local terms energy: -144.716267 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -505.649931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.649931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.649931 (E_RNA) where: Base-Base interactions energy: -365.059 where: short stacking energy: -142.470 Base-Backbone interact. energy: -1.532 local terms energy: -139.058751 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -513.809754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.809754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809754 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.003 local terms energy: -137.000047 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -43.084 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -127.766105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.766105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.766105 (E_RNA) where: Base-Base interactions energy: -35.585 where: short stacking energy: -30.691 Base-Backbone interact. energy: -0.141 local terms energy: -92.040947 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -5.464 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: 487 Temperature: 0.900000 Total energy: -558.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.412425 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -162.459 Base-Backbone interact. energy: -1.071 local terms energy: -150.715197 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -546.363867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.363867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.363867 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.168 local terms energy: -151.435407 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -48.272 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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -538.035444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.035444 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.629 local terms energy: -150.477219 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -541.033925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.033925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.033925 (E_RNA) where: Base-Base interactions energy: -388.408 where: short stacking energy: -155.620 Base-Backbone interact. energy: -1.286 local terms energy: -151.340057 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -44.983 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -535.639085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.639085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.639085 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.280 local terms energy: -148.050449 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -534.932081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.932081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.932081 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -152.102 Base-Backbone interact. energy: -1.547 local terms energy: -140.743543 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -509.167403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.167403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.167403 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.189 local terms energy: -136.468870 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -41.913 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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -503.246218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246218 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -138.407 Base-Backbone interact. energy: -0.700 local terms energy: -146.746172 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -40.964 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -508.642167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.642167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.642167 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.029 local terms energy: -141.656917 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -136.423816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.423816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.423816 (E_RNA) where: Base-Base interactions energy: -50.708 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.377 local terms energy: -85.339336 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -17.017 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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -559.919615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.919615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919615 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.558 local terms energy: -159.289459 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -543.651024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.651024 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.130 local terms energy: -148.942316 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -46.887 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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -542.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.771588 (E_RNA) where: Base-Base interactions energy: -396.290 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.669 local terms energy: -145.812581 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.065 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: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -541.313901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.313901 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.462 local terms energy: -159.022434 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -538.599480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.599480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599480 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -148.384 Base-Backbone interact. energy: -1.725 local terms energy: -152.949910 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -45.032 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -529.148376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.148376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.148376 (E_RNA) where: Base-Base interactions energy: -378.045 where: short stacking energy: -146.616 Base-Backbone interact. energy: -1.939 local terms energy: -149.163796 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -513.278974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.278974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278974 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.609 local terms energy: -138.715560 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -44.190 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: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -516.043892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.043892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.043892 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -152.359 Base-Backbone interact. energy: 0.139 local terms energy: -137.695815 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -504.547725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.547725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.547725 (E_RNA) where: Base-Base interactions energy: -367.999 where: short stacking energy: -139.128 Base-Backbone interact. energy: -1.018 local terms energy: -135.530037 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -123.174843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.174843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.174843 (E_RNA) where: Base-Base interactions energy: -46.167 where: short stacking energy: -40.069 Base-Backbone interact. energy: 1.361 local terms energy: -78.369394 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -0.430 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: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -557.827146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.827146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827146 (E_RNA) where: Base-Base interactions energy: -404.768 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.745 local terms energy: -152.314757 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.059 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -555.790807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.790807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790807 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.115 local terms energy: -152.951434 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.031 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: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -549.452076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.452076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.452076 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.319 local terms energy: -151.561340 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -534.867532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867532 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -152.976 Base-Backbone interact. energy: 0.254 local terms energy: -144.299297 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -518.848718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.848718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.848718 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.707 local terms energy: -135.642081 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -43.845 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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -522.568868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.568868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568868 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.880 local terms energy: -141.132987 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -506.091002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.091002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.091002 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -139.170 Base-Backbone interact. energy: -0.980 local terms energy: -140.288205 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -41.953 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: 489 Temperature: 1.250000 Total energy: -495.541509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.541509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.541509 (E_RNA) where: Base-Base interactions energy: -363.004 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.002 local terms energy: -132.535471 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -43.967 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: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -506.203673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.203673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203673 (E_RNA) where: Base-Base interactions energy: -372.912 where: short stacking energy: -149.734 Base-Backbone interact. energy: 2.967 local terms energy: -136.259089 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -47.581 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -122.124856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.124856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.124856 (E_RNA) where: Base-Base interactions energy: -47.187 where: short stacking energy: -39.898 Base-Backbone interact. energy: -0.227 local terms energy: -74.710886 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -556.662232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662232 (E_RNA) where: Base-Base interactions energy: -400.508 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.192 local terms energy: -155.961890 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -553.601657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.601657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601657 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.002 local terms energy: -148.507674 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -538.445932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.445932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.445932 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.586 local terms energy: -146.220180 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -43.653 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: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -538.538205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.538205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.538205 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.032 local terms energy: -145.290987 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.067 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -534.988440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.988440 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.810 local terms energy: -151.300775 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -45.655 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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -523.275113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.275113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275113 (E_RNA) where: Base-Base interactions energy: -375.239 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.886 local terms energy: -147.150401 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -45.597 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: -533.875965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.875965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.875965 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.814 local terms energy: -136.596008 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -518.940465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.940465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.940465 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -144.475 Base-Backbone interact. energy: -0.003 local terms energy: -153.713324 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.916 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -487.461960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.461960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.461960 (E_RNA) where: Base-Base interactions energy: -358.830 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.159 local terms energy: -128.472764 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.894 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: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -123.412827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.412827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.412827 (E_RNA) where: Base-Base interactions energy: -44.459 where: short stacking energy: -44.959 Base-Backbone interact. energy: 0.163 local terms energy: -79.116683 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -554.747029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747029 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -157.095 Base-Backbone interact. energy: 0.245 local terms energy: -154.061240 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -546.643498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.643498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.643498 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -153.826 Base-Backbone interact. energy: -1.323 local terms energy: -155.030592 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -547.395388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.395388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.395388 (E_RNA) where: Base-Base interactions energy: -389.878 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.546 local terms energy: -156.971276 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -44.989 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -536.482136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.482136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482136 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.756 local terms energy: -143.223250 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -542.451509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.451509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.451509 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -146.789 Base-Backbone interact. energy: -1.736 local terms energy: -153.784469 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -523.890130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.890130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.890130 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.648 local terms energy: -148.950931 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -516.671489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.671489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.671489 (E_RNA) where: Base-Base interactions energy: -374.920 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.011 local terms energy: -141.739994 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -43.591 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: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -490.424023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.424023 (E_RNA) where: Base-Base interactions energy: -355.955 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.093 local terms energy: -134.375654 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -42.177 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -498.477192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.477192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477192 (E_RNA) where: Base-Base interactions energy: -362.240 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.184 local terms energy: -136.052308 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -131.975862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.975862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.975862 (E_RNA) where: Base-Base interactions energy: -48.696 where: short stacking energy: -45.239 Base-Backbone interact. energy: -0.381 local terms energy: -82.899540 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -551.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.409857 (E_RNA) where: Base-Base interactions energy: -402.784 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.796 local terms energy: -147.829583 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -45.925 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: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -559.364924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.364924 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.301 local terms energy: -165.497329 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -540.951616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.951616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.951616 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.047 local terms energy: -150.854027 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.278 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -541.409613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.409613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409613 (E_RNA) where: Base-Base interactions energy: -392.255 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.509 local terms energy: -148.645553 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -46.050 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: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -533.153109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.153109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153109 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -149.762 Base-Backbone interact. energy: -1.911 local terms energy: -140.651845 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -532.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896243 (E_RNA) where: Base-Base interactions energy: -387.487 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.515 local terms energy: -144.894394 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -46.016 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: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -510.398670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.398670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398670 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.008 local terms energy: -138.131753 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -503.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.081037 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.042 local terms energy: -133.033171 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -501.582688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.582688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.582688 (E_RNA) where: Base-Base interactions energy: -372.199 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.007 local terms energy: -129.376128 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -43.926 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: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -127.209302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.209302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.209302 (E_RNA) where: Base-Base interactions energy: -54.559 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.461 local terms energy: -72.189911 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -7.067 flat angles P-C4'-P energy: -13.739 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -558.748235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748235 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.661 local terms energy: -161.169867 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -46.257 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: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -552.265992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.265992 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.119 local terms energy: -155.713813 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -45.688 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -544.480888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480888 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.916 local terms energy: -153.895507 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -522.165522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165522 (E_RNA) where: Base-Base interactions energy: -385.773 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.310 local terms energy: -136.083202 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -552.008648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008648 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.515 local terms energy: -155.994561 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -519.802115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.802115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.802115 (E_RNA) where: Base-Base interactions energy: -376.483 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.540 local terms energy: -142.779621 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.197 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: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -521.020226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.020226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.020226 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.214 local terms energy: -132.667779 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -504.508682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.508682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.508682 (E_RNA) where: Base-Base interactions energy: -361.989 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.537 local terms energy: -141.982902 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -508.494295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.494295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.494295 (E_RNA) where: Base-Base interactions energy: -371.983 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.584 local terms energy: -135.927418 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -45.852 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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -138.878290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.878290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.878290 (E_RNA) where: Base-Base interactions energy: -54.114 where: short stacking energy: -42.796 Base-Backbone interact. energy: -0.127 local terms energy: -84.637299 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -557.875013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875013 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -153.779 Base-Backbone interact. energy: -1.485 local terms energy: -160.724363 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.058 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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -554.462605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.462605 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.006 local terms energy: -150.945997 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -536.097369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.097369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097369 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.570 local terms energy: -150.609643 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -538.847940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847940 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -145.880 Base-Backbone interact. energy: -1.400 local terms energy: -151.884905 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -533.590377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.590377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590377 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -149.220 Base-Backbone interact. energy: -2.089 local terms energy: -151.752678 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -524.373459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.373459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.373459 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.146 local terms energy: -145.561609 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -44.925 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -527.736927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.736927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.736927 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.167 local terms energy: -150.770277 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -46.030 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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -514.399519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.399519 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.652 local terms energy: -136.201445 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -45.326 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -497.081236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.081236 (E_RNA) where: Base-Base interactions energy: -356.816 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.217 local terms energy: -140.047898 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -127.187905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.187905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.187905 (E_RNA) where: Base-Base interactions energy: -48.133 where: short stacking energy: -34.141 Base-Backbone interact. energy: -1.056 local terms energy: -77.998769 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -557.447945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447945 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -153.167 Base-Backbone interact. energy: -1.661 local terms energy: -154.885297 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.067 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: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -552.335178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335178 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -155.745 Base-Backbone interact. energy: -2.006 local terms energy: -151.735249 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -542.211855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.211855 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.324 local terms energy: -153.549257 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -534.381995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381995 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -151.242 Base-Backbone interact. energy: -1.728 local terms energy: -141.783642 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -533.222434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.222434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.222434 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -144.670 Base-Backbone interact. energy: -1.688 local terms energy: -151.672941 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -524.550452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.550452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.550452 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.003 local terms energy: -141.261531 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -513.368145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.368145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368145 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.100 local terms energy: -134.130814 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -494.584304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.584304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.584304 (E_RNA) where: Base-Base interactions energy: -358.402 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.008 local terms energy: -136.174414 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -497.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.241689 (E_RNA) where: Base-Base interactions energy: -362.483 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.080 local terms energy: -134.678996 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -133.920852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.920852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.920852 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.469 local terms energy: -90.456751 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -562.712415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712415 (E_RNA) where: Base-Base interactions energy: -404.684 where: short stacking energy: -157.208 Base-Backbone interact. energy: -1.186 local terms energy: -156.842535 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.775 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -557.277215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.277215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277215 (E_RNA) where: Base-Base interactions energy: -399.843 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.651 local terms energy: -156.783056 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -544.450496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450496 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.445 local terms energy: -150.738720 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -45.029 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -533.953710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.953710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.953710 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -144.822 Base-Backbone interact. energy: 0.625 local terms energy: -149.168971 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.312 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -531.778821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778821 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.340 local terms energy: -146.932147 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -528.803412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.803412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803412 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -152.095 Base-Backbone interact. energy: 0.591 local terms energy: -137.081050 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -518.766448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.766448 (E_RNA) where: Base-Base interactions energy: -373.047 where: short stacking energy: -141.462 Base-Backbone interact. energy: -1.090 local terms energy: -144.628821 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -42.684 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: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -516.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.038175 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -144.737 Base-Backbone interact. energy: -1.582 local terms energy: -142.664036 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -46.069 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: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -507.474704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.474704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.474704 (E_RNA) where: Base-Base interactions energy: -367.084 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.003 local terms energy: -140.387773 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -140.490451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.490451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.490451 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -48.768 Base-Backbone interact. energy: 0.199 local terms energy: -73.025384 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: 5.003 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: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -546.665425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665425 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.004 local terms energy: -157.575121 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -554.027631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.027631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027631 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.561 local terms energy: -152.895691 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -543.396686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.396686 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -152.092 Base-Backbone interact. energy: -1.402 local terms energy: -149.821071 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -531.664571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.664571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.664571 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.995 local terms energy: -143.985826 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -42.916 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: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -531.373705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.373705 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.400 local terms energy: -147.057572 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -522.950520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.950520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.950520 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -146.451 Base-Backbone interact. energy: -1.205 local terms energy: -154.945346 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -528.887772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.887772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.887772 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -143.692 Base-Backbone interact. energy: 0.034 local terms energy: -148.538025 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -44.591 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: 497 Temperature: 1.250000 Total energy: -502.829665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.829665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.829665 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.273 local terms energy: -135.971942 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -47.223 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: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -495.355072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.355072 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -133.248 Base-Backbone interact. energy: -0.229 local terms energy: -139.611859 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -139.023775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.023775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.023775 (E_RNA) where: Base-Base interactions energy: -59.729 where: short stacking energy: -43.675 Base-Backbone interact. energy: -0.263 local terms energy: -79.031859 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -561.765967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.765967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765967 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.916 local terms energy: -165.766986 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -49.621 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: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -547.614218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614218 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.722 local terms energy: -158.117392 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.924 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -535.762644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.762644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.762644 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.908 local terms energy: -142.616393 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.100 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -530.260791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.260791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.260791 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -146.307 Base-Backbone interact. energy: -0.170 local terms energy: -143.783305 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -44.481 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: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -519.960354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.960354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960354 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.012 local terms energy: -140.691543 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -44.109 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -520.842375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.842375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.842375 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.166 local terms energy: -135.243923 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -507.022504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.022504 (E_RNA) where: Base-Base interactions energy: -370.504 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.043 local terms energy: -136.475738 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -42.631 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: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -513.982674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.982674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.982674 (E_RNA) where: Base-Base interactions energy: -371.585 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.059 local terms energy: -142.338012 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -46.295 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: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -499.206818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.206818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.206818 (E_RNA) where: Base-Base interactions energy: -368.970 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.566 local terms energy: -129.670728 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -142.458734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.458734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.458734 (E_RNA) where: Base-Base interactions energy: -49.726 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.506 local terms energy: -92.226337 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -559.129347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.129347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129347 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -162.104 Base-Backbone interact. energy: -1.201 local terms energy: -156.975341 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -46.925 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: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -548.382874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.382874 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -150.604 Base-Backbone interact. energy: -1.212 local terms energy: -150.732012 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -43.987 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -543.061390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.061390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.061390 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.008 local terms energy: -157.054347 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -534.012537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.012537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012537 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.834 local terms energy: -149.622117 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -42.100 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: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -533.868930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.868930 (E_RNA) where: Base-Base interactions energy: -386.177 where: short stacking energy: -149.468 Base-Backbone interact. energy: -1.296 local terms energy: -146.395197 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -47.374 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: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -513.110084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.110084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.110084 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -139.200 Base-Backbone interact. energy: 1.051 local terms energy: -149.019450 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -514.176662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.176662 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.065 local terms energy: -132.728733 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -43.774 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: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -496.722273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722273 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -148.995 Base-Backbone interact. energy: -0.002 local terms energy: -132.422650 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -492.549750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.549750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.549750 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.080 local terms energy: -127.888813 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -42.680 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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -133.552704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.552704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.552704 (E_RNA) where: Base-Base interactions energy: -55.418 where: short stacking energy: -41.756 Base-Backbone interact. energy: -0.308 local terms energy: -77.827353 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: 2.064 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -562.041518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.041518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041518 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -154.629 Base-Backbone interact. energy: 0.260 local terms energy: -161.036608 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.147 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -545.492874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.492874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492874 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.812 local terms energy: -155.764304 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -532.895757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.895757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895757 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.230 local terms energy: -150.721290 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -42.338 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: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -547.220481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220481 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -151.958 Base-Backbone interact. energy: -1.741 local terms energy: -157.950605 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -533.008354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.008354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.008354 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.287 local terms energy: -144.921065 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -524.174526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174526 (E_RNA) where: Base-Base interactions energy: -383.196 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.455 local terms energy: -140.524226 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -526.222239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.222239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.222239 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -145.720 Base-Backbone interact. energy: 1.233 local terms energy: -150.405982 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -512.164935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.164935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.164935 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.023 local terms energy: -137.225357 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -46.046 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: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -493.463857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.463857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.463857 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.017 local terms energy: -133.443270 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -44.273 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: 500 Temperature: 1.350000 Total energy: -130.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.879656 (E_RNA) where: Base-Base interactions energy: -58.323 where: short stacking energy: -36.799 Base-Backbone interact. energy: -0.298 local terms energy: -72.258786 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -7.681 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: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -552.462165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.462165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.462165 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.001 local terms energy: -154.513639 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -45.827 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: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -544.612735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612735 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.516 local terms energy: -149.028653 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -41.938 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: 501 Temperature: 1.000000 Total energy: -543.188675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.188675 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.006 local terms energy: -152.010458 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -45.855 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -540.531545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.531545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531545 (E_RNA) where: Base-Base interactions energy: -393.099 where: short stacking energy: -153.914 Base-Backbone interact. energy: -2.020 local terms energy: -145.412526 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -526.373715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.373715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.373715 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.026 local terms energy: -143.451177 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -46.149 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: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -526.846243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.846243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846243 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.143 local terms energy: -144.374819 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -519.949201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.949201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.949201 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -142.723 Base-Backbone interact. energy: -1.101 local terms energy: -143.684471 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -532.584932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.584932 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -156.328 Base-Backbone interact. energy: -1.172 local terms energy: -141.927975 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.359 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: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -502.104035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.104035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.104035 (E_RNA) where: Base-Base interactions energy: -365.290 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.897 local terms energy: -135.916331 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -138.193859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.193859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.193859 (E_RNA) where: Base-Base interactions energy: -48.582 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.164 local terms energy: -89.448596 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -15.804 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18674945 moves confirmed later: 20622908 all moves confirmed: 39297853 percent of confirmed moves: 4.912232 current total energy: -498.033229 recalc. total energy: -498.033229 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15812419 moves confirmed later: 16991324 all moves confirmed: 32803743 percent of confirmed moves: 4.100468 current total energy: -505.117412 recalc. total energy: -505.117412 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19141826 moves confirmed later: 21190558 all moves confirmed: 40332384 percent of confirmed moves: 5.041548 current total energy: -496.511359 recalc. total energy: -496.511359 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14674888 moves confirmed later: 15488072 all moves confirmed: 30162960 percent of confirmed moves: 3.770370 current total energy: -481.419800 recalc. total energy: -481.419800 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14660226 moves confirmed later: 15436033 all moves confirmed: 30096259 percent of confirmed moves: 3.762032 current total energy: -482.779057 recalc. total energy: -482.779057 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 33010267 moves confirmed later: 39190033 all moves confirmed: 72200300 percent of confirmed moves: 9.025037 current total energy: -466.549285 recalc. total energy: -466.549285 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16424476 moves confirmed later: 17788736 all moves confirmed: 34213212 percent of confirmed moves: 4.276651 current total energy: -447.346839 recalc. total energy: -447.346839 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15545852 moves confirmed later: 16615489 all moves confirmed: 32161341 percent of confirmed moves: 4.020168 current total energy: -488.066097 recalc. total energy: -488.066097 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23404646 moves confirmed later: 26816061 all moves confirmed: 50220707 percent of confirmed moves: 6.277588 current total energy: -431.131343 recalc. total energy: -431.131343 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 46255551 moves confirmed later: 56218947 all moves confirmed: 102474498 percent of confirmed moves: 12.809312 current total energy: -58.405807 recalc. total energy: -58.405807 Time of doing 8000000 iterations: 5118.575 seconds